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Molecule
(10R)-7-Amino-12-Fluoro-10,15,16,17-Tetrahydro-2,10,16-Trimethyl-15-Oxo-2H-4,8-Methenopyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile
CAS: 1454846-35-5 · C21H19FN6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1454846-35-5
- Molecular Formula
- C21H19FN6O2
- Molecular Mass
- 406.42 g/mol
Identifiers
CAS Registry Number
1454846-35-5
SMILES
C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChI Key
IIXWYSCJSQVBQM-LLVKDONJSA-N
InChI
InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1
Names and Synonyms
- (10R)-7-Amino-12-Fluoro-10,15,16,17-Tetrahydro-2,10,16-Trimethyl-15-Oxo-2H-4,8-Methenopyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile Synonym
- 2H-4,8-Methenopyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, 7-amino-12-fluoro-10,15,16,17-tetrahydro-2,10,16-trimethyl-15-oxo-, (10R)- Synonym
- (10R)-7-Amino-12-fluoro-10,15,16,17-tetrahydro-2,10,16-trimethyl-15-oxo-2H-4,8-methenopyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile Synonym
- PF 06463922 Synonym
- Lorlatinib Synonym
- Lorbrena Synonym
- Lorviqua Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.42 g/mol | CAS Common Chemistry |
| 406.4210000000001 g/mol | RDKit | |
| 406.421 g/mol | RDKit | |
| 407.429 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=C2C3=CN=C(N)C(OC(C4=CC(F)=CC=C4C(=O)N(C)CC2=NN1C)C)=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IIXWYSCJSQVBQM-LLVKDONJSA-N | CAS Common Chemistry |
| Name | (10R)-7-Amino-12-fluoro-10,15,16,17-tetrahydro-2,10,16-trimethyl-15-oxo-2H-4,8-methenopyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 110.06 Ų | RDKit |
| 104.05 Ų | chempirical lib | |
| LogP | 2.8006800000000016 | RDKit |
| 2.8007 | RDKit | |
| Molar Refractivity | 106.80690000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2381 | RDKit |
| Exact Mass | 406.155352068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 406.42 g/mol. Edit any field — others recompute live.
