1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylethanesulfonamide

C24H24FN3O3S — CID 139484697

IUPAC1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)C(C)c1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C24H24FN3O3S/c1-14-20-12-23(29)28(4)13-22(20)21-11-17(15(2)32(30,31)26-3)7-10-19(21)24(27-14)16-5-8-18(25)9-6-16/h5-15,26H,1-4H3/t14-,15?/m0/s1
InChIKeyDWRBFRILMDHIPB-MLCCFXAWSA-N
MW453.54 g/mol
LogP3.71
Rot. Bonds4

About 1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylethanesulfonamide

1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylethanesulfonamide (PubChem CID 139484697) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylethanesulfonamide.

Molecular Properties

Compound Name1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylethanesulfonamide
PubChem CID139484697
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC Name1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)C(C)c1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C24H24FN3O3S/c1-14-20-12-23(29)28(4)13-22(20)21-11-17(15(2)32(30,31)26-3)7-10-19(21)24(27-14)16-5-8-18(25)9-6-16/h5-15,26H,1-4H3/t14-,15?/m0/s1
InChIKeyDWRBFRILMDHIPB-MLCCFXAWSA-N
XLogP3.71
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylethanesulfonamide?
The IUPAC name of 1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylethanesulfonamide (CID 139484697) is 1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylethanesulfonamide.
What is the SMILES notation for 1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylethanesulfonamide?
The canonical SMILES for 1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylethanesulfonamide is CNS(=O)(=O)C(C)c1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1.
What is the InChIKey of 1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylethanesulfonamide?
The InChIKey is DWRBFRILMDHIPB-MLCCFXAWSA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-14-20-12-23(29)28(4)13-22(20)21-11-17(15(2)32(30,31)26-3)7-10-19(21)24(27-14)16-5-8-18(25)9-6-16/h5-15,26H,1-4H3/t14-,15?/m0/s1.
What are the key properties of 1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylethanesulfonamide?
1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylethanesulfonamide has a molecular weight of 453.54 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylethanesulfonamide is sourced from PubChem (CID 139484697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).