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

C25H23FN2O5S — CID 134514323

IUPAC2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid
SMILESCCS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](CC(=O)O)N=C2c1ccc(F)cc1
InChIInChI=1S/C25H23FN2O5S/c1-3-34(32,33)14-15-4-9-18-19(10-15)21-13-28(2)23(29)11-20(21)22(12-24(30)31)27-25(18)16-5-7-17(26)8-6-16/h4-11,13,22H,3,12,14H2,1-2H3,(H,30,31)/t22-/m0/s1
InChIKeyPFQHPKAMFAYARO-QFIPXVFZSA-N
MW482.53 g/mol
LogP3.49
Rot. Bonds6

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

2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid (PubChem CID 134514323) has the molecular formula C25H23FN2O5S and a molecular weight of 482.53 g/mol. Its IUPAC name is 2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid
PubChem CID134514323
Molecular FormulaC25H23FN2O5S
Molecular Weight482.53 g/mol
Exact Mass482.13
IUPAC Name2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid
SMILESCCS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](CC(=O)O)N=C2c1ccc(F)cc1
InChIInChI=1S/C25H23FN2O5S/c1-3-34(32,33)14-15-4-9-18-19(10-15)21-13-28(2)23(29)11-20(21)22(12-24(30)31)27-25(18)16-5-7-17(26)8-6-16/h4-11,13,22H,3,12,14H2,1-2H3,(H,30,31)/t22-/m0/s1
InChIKeyPFQHPKAMFAYARO-QFIPXVFZSA-N
XLogP3.49
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 134514013
CID 134514013
CID 134514063
CID 134514063
CID 134514069
CID 134514069
CID 134514092
CID 134514092
CID 134514095
CID 134514095
CID 134514266
CID 134514266
CID 134514301
CID 134514301
CID 134514324
CID 134514324
CID 134514325
CID 134514325
CID 134514435
CID 134514435
CID 134514441
CID 134514441
CID 134514486
CID 134514486

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid?
The IUPAC name of 2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid (CID 134514323) is 2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid?
The canonical SMILES for 2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid is CCS(=O)(=O)Cc1ccc2c(c1)-c1cn(C)c(=O)cc1[C@H](CC(=O)O)N=C2c1ccc(F)cc1.
What is the InChIKey of 2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid?
The InChIKey is PFQHPKAMFAYARO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23FN2O5S/c1-3-34(32,33)14-15-4-9-18-19(10-15)21-13-28(2)23(29)11-20(21)22(12-24(30)31)27-25(18)16-5-7-17(26)8-6-16/h4-11,13,22H,3,12,14H2,1-2H3,(H,30,31)/t22-/m0/s1.
What are the key properties of 2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid?
2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid has a molecular weight of 482.53 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-10-(ethylsulfonylmethyl)-7-(4-fluorophenyl)-2-methyl-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid is sourced from PubChem (CID 134514323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).