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Molecule
Poziotinib
CAS: 1092364-38-9 · C23H21Cl2FN4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1092364-38-9
- Molecular Formula
- C23H21Cl2FN4O3
- Molecular Mass
- 491.35 g/mol
Identifiers
CAS Registry Number
1092364-38-9
SMILES
C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1
InChI Key
LPFWVDIFUFFKJU-UHFFFAOYSA-N
InChI
InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29)
Names and Synonyms
- Poziotinib Synonym
- 2-Propen-1-one, 1-[4-[[4-[(3,4-dichloro-2-fluorophenyl)amino]-7-methoxy-6-quinazolinyl]oxy]-1-piperidinyl]- Synonym
- 1-[4-[[4-[(3,4-Dichloro-2-fluorophenyl)amino]-7-methoxy-6-quinazolinyl]oxy]-1-piperidinyl]-2-propen-1-one Synonym
- Poziotinib Synonym
- 1-[4-[4-(3,4-Dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 491.35 g/mol | CAS Common Chemistry |
| 491.3500000000003 g/mol | RDKit | |
| 491.344 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=C)N1CCC(OC2=CC=3C(=NC=NC3NC4=CC=C(Cl)C(Cl)=C4F)C=C2OC)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29) | CAS Common Chemistry |
| InChI Key | InChIKey=LPFWVDIFUFFKJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Poziotinib | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 76.58 Ų | RDKit |
| 75.29 Ų | chempirical lib | |
| LogP | 5.383700000000005 | RDKit |
| 5.3837 | RDKit | |
| Molar Refractivity | 126.21970000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2609 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 490.09747411200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 491.35 g/mol. Edit any field — others recompute live.
