(5S)-5-cyclopropyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one

C26H25FN2O3S — CID 134514063

IUPAC(5S)-5-cyclopropyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCCS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C1CC1)N=C2c1ccc(F)cc1
InChIInChI=1S/C26H25FN2O3S/c1-3-33(31,32)15-16-4-11-20-21(12-16)23-14-29(2)24(30)13-22(23)26(17-5-6-17)28-25(20)18-7-9-19(27)10-8-18/h4,7-14,17,26H,3,5-6,15H2,1-2H3/t26-/m0/s1
InChIKeyWHXFPHDJYJBOPW-SANMLTNESA-N
MW464.56 g/mol
LogP4.43
Rot. Bonds5

About (5S)-5-cyclopropyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one

(5S)-5-cyclopropyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one (PubChem CID 134514063) has the molecular formula C26H25FN2O3S and a molecular weight of 464.56 g/mol. Its IUPAC name is (5S)-5-cyclopropyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one.

Molecular Properties

Compound Name(5S)-5-cyclopropyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
PubChem CID134514063
Molecular FormulaC26H25FN2O3S
Molecular Weight464.56 g/mol
Exact Mass464.16
IUPAC Name(5S)-5-cyclopropyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCCS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C1CC1)N=C2c1ccc(F)cc1
InChIInChI=1S/C26H25FN2O3S/c1-3-33(31,32)15-16-4-11-20-21(12-16)23-14-29(2)24(30)13-22(23)26(17-5-6-17)28-25(20)18-7-9-19(27)10-8-18/h4,7-14,17,26H,3,5-6,15H2,1-2H3/t26-/m0/s1
InChIKeyWHXFPHDJYJBOPW-SANMLTNESA-N
XLogP4.43
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S)-5-cyclopropyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-cyclopropyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The IUPAC name of (5S)-5-cyclopropyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one (CID 134514063) is (5S)-5-cyclopropyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one.
What is the SMILES notation for (5S)-5-cyclopropyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The canonical SMILES for (5S)-5-cyclopropyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one is CCS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](C1CC1)N=C2c1ccc(F)cc1.
What is the InChIKey of (5S)-5-cyclopropyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The InChIKey is WHXFPHDJYJBOPW-SANMLTNESA-N. The full InChI is InChI=1S/C26H25FN2O3S/c1-3-33(31,32)15-16-4-11-20-21(12-16)23-14-29(2)24(30)13-22(23)26(17-5-6-17)28-25(20)18-7-9-19(27)10-8-18/h4,7-14,17,26H,3,5-6,15H2,1-2H3/t26-/m0/s1.
What are the key properties of (5S)-5-cyclopropyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
(5S)-5-cyclopropyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one has a molecular weight of 464.56 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-cyclopropyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one is sourced from PubChem (CID 134514063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).