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

C23H22FN3O3S — CID 134514165

IUPACN-[(5S)-7-(4-fluorophenyl)-2,5,9-trimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide
SMILESCc1cc2c(cc1NS(C)(=O)=O)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C23H22FN3O3S/c1-13-9-19-18(10-21(13)26-31(4,29)30)20-12-27(3)22(28)11-17(20)14(2)25-23(19)15-5-7-16(24)8-6-15/h5-12,14,26H,1-4H3/t14-/m0/s1
InChIKeyKNTBJEWOUQFOEM-AWEZNQCLSA-N
MW439.51 g/mol
LogP3.78
Rot. Bonds3

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

N-[(5S)-7-(4-fluorophenyl)-2,5,9-trimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide (PubChem CID 134514165) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is N-[(5S)-7-(4-fluorophenyl)-2,5,9-trimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(5S)-7-(4-fluorophenyl)-2,5,9-trimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide
PubChem CID134514165
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC NameN-[(5S)-7-(4-fluorophenyl)-2,5,9-trimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide
SMILESCc1cc2c(cc1NS(C)(=O)=O)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C23H22FN3O3S/c1-13-9-19-18(10-21(13)26-31(4,29)30)20-12-27(3)22(28)11-17(20)14(2)25-23(19)15-5-7-16(24)8-6-15/h5-12,14,26H,1-4H3/t14-/m0/s1
InChIKeyKNTBJEWOUQFOEM-AWEZNQCLSA-N
XLogP3.78
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-7-(4-fluorophenyl)-2,5,9-trimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide?
The IUPAC name of N-[(5S)-7-(4-fluorophenyl)-2,5,9-trimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide (CID 134514165) is N-[(5S)-7-(4-fluorophenyl)-2,5,9-trimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide.
What is the SMILES notation for N-[(5S)-7-(4-fluorophenyl)-2,5,9-trimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide?
The canonical SMILES for N-[(5S)-7-(4-fluorophenyl)-2,5,9-trimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide is Cc1cc2c(cc1NS(C)(=O)=O)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1.
What is the InChIKey of N-[(5S)-7-(4-fluorophenyl)-2,5,9-trimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide?
The InChIKey is KNTBJEWOUQFOEM-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-13-9-19-18(10-21(13)26-31(4,29)30)20-12-27(3)22(28)11-17(20)14(2)25-23(19)15-5-7-16(24)8-6-15/h5-12,14,26H,1-4H3/t14-/m0/s1.
What are the key properties of N-[(5S)-7-(4-fluorophenyl)-2,5,9-trimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide?
N-[(5S)-7-(4-fluorophenyl)-2,5,9-trimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide has a molecular weight of 439.51 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-7-(4-fluorophenyl)-2,5,9-trimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]methanesulfonamide is sourced from PubChem (CID 134514165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).