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Molecule
Bicyclo[2.2.1]Heptane-1-Methanesulfonic Acid, 7,7-Dimethyl-2-Oxo-, (1S,4R)-, Compd. With 8-Fluoro-1,3,4,5-Tetrahydro-2-[4-[(Methylamino)Methyl]Phenyl]-6H-Pyrrolo[4,3,2-Ef][2]Benzazepin-6-One (1:1)
CAS: 1859053-21-6 · C29H34FN3O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1859053-21-6
- Molecular Formula
- C29H34FN3O5S
- Molecular Mass
- 555.67 g/mol
Identifiers
CAS Registry Number
1859053-21-6
SMILES
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChI Key
INBJJAFXHQQSRW-STOWLHSFSA-N
InChI
InChI=1S/C19H18FN3O.C10H16O4S/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24);7H,3-6H2,1-2H3,(H,12,13,14)/t;7-,10-/m.1/s1
Names and Synonyms
- Bicyclo[2.2.1]Heptane-1-Methanesulfonic Acid, 7,7-Dimethyl-2-Oxo-, (1S,4R)-, Compd. With 8-Fluoro-1,3,4,5-Tetrahydro-2-[4-[(Methylamino)Methyl]Phenyl]-6H-Pyrrolo[4,3,2-Ef][2]Benzazepin-6-One (1:1) Systematic Name
- Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S,4R)-, compd. with 8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 555.67 g/mol | CAS Common Chemistry |
| 555.6720000000003 g/mol | RDKit | |
| 555.672 g/mol | RDKit | |
| 556.673 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NCCC2=C(NC3=CC(F)=CC1=C32)C4=CC=C(C=C4)CNC.O=C1CC2CCC1(CS(=O)(=O)O)C2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H18FN3O.C10H16O4S/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24);7H,3-6H2,1-2H3,(H,12,13,14)/t;7-,10-/m.1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=INBJJAFXHQQSRW-STOWLHSFSA-N | CAS Common Chemistry |
| Name | Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S,4R)-, compd. with 8-fluoro-1,3,4,5-tetrahydro-2-[4-[(methylamino)methyl]phenyl]-6H-pyrrolo[4,3,2-ef][2]benzazepin-6-one (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 128.35999999999999 Ų | RDKit |
| 128.36 Ų | RDKit | |
| LogP | 4.248900000000003 | RDKit |
| 4.2489 | RDKit | |
| Molar Refractivity | 147.4711999999999 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4483 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 555.2203204080001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 555.67 g/mol. Edit any field — others recompute live.
