2-[(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide

C25H24FN3O3S — CID 134514324

IUPAC2-[(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide
SMILESCCS(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](CC(N)=O)N=C2c1ccc(F)cc1
InChIInChI=1S/C25H24FN3O3S/c1-3-33(32)14-15-4-9-18-19(10-15)21-13-29(2)24(31)11-20(21)22(12-23(27)30)28-25(18)16-5-7-17(26)8-6-16/h4-11,13,22H,3,12,14H2,1-2H3,(H2,27,30)/t22-,33?/m0/s1
InChIKeyQKSIZDKCGQQGCK-LJPZCQIFSA-N
MW465.55 g/mol
LogP3.23
Rot. Bonds6

About 2-[(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide

2-[(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide (PubChem CID 134514324) has the molecular formula C25H24FN3O3S and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide.

Molecular Properties

Compound Name2-[(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide
PubChem CID134514324
Molecular FormulaC25H24FN3O3S
Molecular Weight465.55 g/mol
Exact Mass465.15
IUPAC Name2-[(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide
SMILESCCS(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](CC(N)=O)N=C2c1ccc(F)cc1
InChIInChI=1S/C25H24FN3O3S/c1-3-33(32)14-15-4-9-18-19(10-15)21-13-29(2)24(31)11-20(21)22(12-23(27)30)28-25(18)16-5-7-17(26)8-6-16/h4-11,13,22H,3,12,14H2,1-2H3,(H2,27,30)/t22-,33?/m0/s1
InChIKeyQKSIZDKCGQQGCK-LJPZCQIFSA-N
XLogP3.23
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide 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 2-[(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide?
The IUPAC name of 2-[(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide (CID 134514324) is 2-[(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide.
What is the SMILES notation for 2-[(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide?
The canonical SMILES for 2-[(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide is CCS(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](CC(N)=O)N=C2c1ccc(F)cc1.
What is the InChIKey of 2-[(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide?
The InChIKey is QKSIZDKCGQQGCK-LJPZCQIFSA-N. The full InChI is InChI=1S/C25H24FN3O3S/c1-3-33(32)14-15-4-9-18-19(10-15)21-13-29(2)24(31)11-20(21)22(12-23(27)30)28-25(18)16-5-7-17(26)8-6-16/h4-11,13,22H,3,12,14H2,1-2H3,(H2,27,30)/t22-,33?/m0/s1.
What are the key properties of 2-[(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide?
2-[(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide has a molecular weight of 465.55 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-10-(ethylsulfinylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetamide is sourced from PubChem (CID 134514324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).