N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide

C22H19F2N3O3S — CID 134514331

IUPACN-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide
SMILESC[C@@H]1N=C(c2ccc(F)cc2)c2cc(F)c(NS(C)(=O)=O)cc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C22H19F2N3O3S/c1-12-15-10-21(28)27(2)11-18(15)16-9-20(26-31(3,29)30)19(24)8-17(16)22(25-12)13-4-6-14(23)7-5-13/h4-12,26H,1-3H3/t12-/m0/s1
InChIKeyBGTBBRSJTXNDQR-LBPRGKRZSA-N
MW443.48 g/mol
LogP3.61
Rot. Bonds3

About N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide

N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide (PubChem CID 134514331) has the molecular formula C22H19F2N3O3S and a molecular weight of 443.48 g/mol. Its IUPAC name is N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide
PubChem CID134514331
Molecular FormulaC22H19F2N3O3S
Molecular Weight443.48 g/mol
Exact Mass443.11
IUPAC NameN-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide
SMILESC[C@@H]1N=C(c2ccc(F)cc2)c2cc(F)c(NS(C)(=O)=O)cc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C22H19F2N3O3S/c1-12-15-10-21(28)27(2)11-18(15)16-9-20(26-31(3,29)30)19(24)8-17(16)22(25-12)13-4-6-14(23)7-5-13/h4-12,26H,1-3H3/t12-/m0/s1
InChIKeyBGTBBRSJTXNDQR-LBPRGKRZSA-N
XLogP3.61
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 69439644
CID 69439644
CID 118030288
CID 118030288
CID 134514081
CID 134514081
CID 134514165
CID 134514165
CID 134514167
CID 134514167
CID 134514292
CID 134514292
CID 134514297
CID 134514297
CID 134514309
CID 134514309
CID 134514497
CID 134514497
CID 134514569
CID 134514569
CID 134514590
CID 134514590
CID 134514593
CID 134514593

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide?
The IUPAC name of N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide (CID 134514331) is N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide.
What is the SMILES notation for N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide?
The canonical SMILES for N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide is C[C@@H]1N=C(c2ccc(F)cc2)c2cc(F)c(NS(C)(=O)=O)cc2-c2cn(C)c(=O)cc21.
What is the InChIKey of N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide?
The InChIKey is BGTBBRSJTXNDQR-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19F2N3O3S/c1-12-15-10-21(28)27(2)11-18(15)16-9-20(26-31(3,29)30)19(24)8-17(16)22(25-12)13-4-6-14(23)7-5-13/h4-12,26H,1-3H3/t12-/m0/s1.
What are the key properties of N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide?
N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide has a molecular weight of 443.48 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-9-fluoro-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide is sourced from PubChem (CID 134514331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).