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

C23H22FN3O3S — CID 139484619

IUPAC1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C23H22FN3O3S/c1-14-19-11-22(28)27(3)12-21(19)20-10-15(13-31(29,30)25-2)4-9-18(20)23(26-14)16-5-7-17(24)8-6-16/h4-12,14,25H,13H2,1-3H3/t14-/m0/s1
InChIKeyGREYZDPSWSEPPJ-AWEZNQCLSA-N
MW439.51 g/mol
LogP3.15
Rot. Bonds4

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

1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylmethanesulfonamide (PubChem CID 139484619) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 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-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylmethanesulfonamide
PubChem CID139484619
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C23H22FN3O3S/c1-14-19-11-22(28)27(3)12-21(19)20-10-15(13-31(29,30)25-2)4-9-18(20)23(26-14)16-5-7-17(24)8-6-16/h4-12,14,25H,13H2,1-3H3/t14-/m0/s1
InChIKeyGREYZDPSWSEPPJ-AWEZNQCLSA-N
XLogP3.15
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.15
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-methylmethanesulfonamide?
The IUPAC name of 1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylmethanesulfonamide (CID 139484619) is 1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylmethanesulfonamide.
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-methylmethanesulfonamide?
The canonical SMILES for 1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylmethanesulfonamide is CNS(=O)(=O)Cc1ccc2c(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-methylmethanesulfonamide?
The InChIKey is GREYZDPSWSEPPJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-14-19-11-22(28)27(3)12-21(19)20-10-15(13-31(29,30)25-2)4-9-18(20)23(26-14)16-5-7-17(24)8-6-16/h4-12,14,25H,13H2,1-3H3/t14-/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-methylmethanesulfonamide?
1-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylmethanesulfonamide has a molecular weight of 439.51 g/mol, XLogP of 3.15, 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-methylmethanesulfonamide is sourced from PubChem (CID 139484619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).