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

C25H25FN2O3S — CID 134514266

IUPAC(5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCC[C@@H]1N=C(c2ccc(F)cc2)c2ccc(CS(=O)(=O)CC)cc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C25H25FN2O3S/c1-4-23-21-13-24(29)28(3)14-22(21)20-12-16(15-32(30,31)5-2)6-11-19(20)25(27-23)17-7-9-18(26)10-8-17/h6-14,23H,4-5,15H2,1-3H3/t23-/m0/s1
InChIKeyTYGBBFFESDZDFE-QHCPKHFHSA-N
MW452.55 g/mol
LogP4.43
Rot. Bonds5

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

(5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one (PubChem CID 134514266) has the molecular formula C25H25FN2O3S and a molecular weight of 452.55 g/mol. Its IUPAC name is (5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one.

Molecular Properties

Compound Name(5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
PubChem CID134514266
Molecular FormulaC25H25FN2O3S
Molecular Weight452.55 g/mol
Exact Mass452.16
IUPAC Name(5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one
SMILESCC[C@@H]1N=C(c2ccc(F)cc2)c2ccc(CS(=O)(=O)CC)cc2-c2cn(C)c(=O)cc21
InChIInChI=1S/C25H25FN2O3S/c1-4-23-21-13-24(29)28(3)14-22(21)20-12-16(15-32(30,31)5-2)6-11-19(20)25(27-23)17-7-9-18(26)10-8-17/h6-14,23H,4-5,15H2,1-3H3/t23-/m0/s1
InChIKeyTYGBBFFESDZDFE-QHCPKHFHSA-N
XLogP4.43
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S)-5-ethyl-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-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The IUPAC name of (5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one (CID 134514266) is (5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one.
What is the SMILES notation for (5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The canonical SMILES for (5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one is CC[C@@H]1N=C(c2ccc(F)cc2)c2ccc(CS(=O)(=O)CC)cc2-c2cn(C)c(=O)cc21.
What is the InChIKey of (5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
The InChIKey is TYGBBFFESDZDFE-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25FN2O3S/c1-4-23-21-13-24(29)28(3)14-22(21)20-12-16(15-32(30,31)5-2)6-11-19(20)25(27-23)17-7-9-18(26)10-8-17/h6-14,23H,4-5,15H2,1-3H3/t23-/m0/s1.
What are the key properties of (5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one?
(5S)-5-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one has a molecular weight of 452.55 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-ethyl-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-5H-pyrido[4,3-d][2]benzazepin-3-one is sourced from PubChem (CID 134514266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).