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

C25H26FN3O3S — CID 139484695

IUPAC2-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylpropane-2-sulfonamide
SMILESCNS(=O)(=O)C(C)(C)c1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C25H26FN3O3S/c1-15-20-13-23(30)29(5)14-22(20)21-12-17(25(2,3)33(31,32)27-4)8-11-19(21)24(28-15)16-6-9-18(26)10-7-16/h6-15,27H,1-5H3/t15-/m0/s1
InChIKeyGFSBGYUHAYVUKO-HNNXBMFYSA-N
MW467.57 g/mol
LogP3.89
Rot. Bonds4

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

2-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylpropane-2-sulfonamide (PubChem CID 139484695) has the molecular formula C25H26FN3O3S and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylpropane-2-sulfonamide.

Molecular Properties

Compound Name2-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylpropane-2-sulfonamide
PubChem CID139484695
Molecular FormulaC25H26FN3O3S
Molecular Weight467.57 g/mol
Exact Mass467.17
IUPAC Name2-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylpropane-2-sulfonamide
SMILESCNS(=O)(=O)C(C)(C)c1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1
InChIInChI=1S/C25H26FN3O3S/c1-15-20-13-23(30)29(5)14-22(20)21-12-17(25(2,3)33(31,32)27-4)8-11-19(21)24(28-15)16-6-9-18(26)10-7-16/h6-15,27H,1-5H3/t15-/m0/s1
InChIKeyGFSBGYUHAYVUKO-HNNXBMFYSA-N
XLogP3.89
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylpropane-2-sulfonamide?
The IUPAC name of 2-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylpropane-2-sulfonamide (CID 139484695) is 2-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylpropane-2-sulfonamide.
What is the SMILES notation for 2-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylpropane-2-sulfonamide?
The canonical SMILES for 2-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylpropane-2-sulfonamide is CNS(=O)(=O)C(C)(C)c1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C)N=C2c1ccc(F)cc1.
What is the InChIKey of 2-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylpropane-2-sulfonamide?
The InChIKey is GFSBGYUHAYVUKO-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26FN3O3S/c1-15-20-13-23(30)29(5)14-22(20)21-12-17(25(2,3)33(31,32)27-4)8-11-19(21)24(28-15)16-6-9-18(26)10-7-16/h6-15,27H,1-5H3/t15-/m0/s1.
What are the key properties of 2-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylpropane-2-sulfonamide?
2-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylpropane-2-sulfonamide has a molecular weight of 467.57 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-7-(4-fluorophenyl)-2,5-dimethyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-10-yl]-N-methylpropane-2-sulfonamide is sourced from PubChem (CID 139484695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).