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

C24H21FN2O5S — CID 134514441

IUPAC2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid
SMILESCn1cc2c(cc1=O)[C@H](CC(=O)O)N=C(c1ccc(F)cc1)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C24H21FN2O5S/c1-27-12-20-18-9-14(13-33(2,31)32)3-8-17(18)24(15-4-6-16(25)7-5-15)26-21(11-23(29)30)19(20)10-22(27)28/h3-10,12,21H,11,13H2,1-2H3,(H,29,30)/t21-/m0/s1
InChIKeyKPPKHWDDDVZRNY-NRFANRHFSA-N
MW468.51 g/mol
LogP3.10
Rot. Bonds5

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

2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid (PubChem CID 134514441) has the molecular formula C24H21FN2O5S and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid
PubChem CID134514441
Molecular FormulaC24H21FN2O5S
Molecular Weight468.51 g/mol
Exact Mass468.12
IUPAC Name2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid
SMILESCn1cc2c(cc1=O)[C@H](CC(=O)O)N=C(c1ccc(F)cc1)c1ccc(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C24H21FN2O5S/c1-27-12-20-18-9-14(13-33(2,31)32)3-8-17(18)24(15-4-6-16(25)7-5-15)26-21(11-23(29)30)19(20)10-22(27)28/h3-10,12,21H,11,13H2,1-2H3,(H,29,30)/t21-/m0/s1
InChIKeyKPPKHWDDDVZRNY-NRFANRHFSA-N
XLogP3.10
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid?
The IUPAC name of 2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid (CID 134514441) is 2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid?
The canonical SMILES for 2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid is Cn1cc2c(cc1=O)[C@H](CC(=O)O)N=C(c1ccc(F)cc1)c1ccc(CS(C)(=O)=O)cc1-2.
What is the InChIKey of 2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid?
The InChIKey is KPPKHWDDDVZRNY-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21FN2O5S/c1-27-12-20-18-9-14(13-33(2,31)32)3-8-17(18)24(15-4-6-16(25)7-5-15)26-21(11-23(29)30)19(20)10-22(27)28/h3-10,12,21H,11,13H2,1-2H3,(H,29,30)/t21-/m0/s1.
What are the key properties of 2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid?
2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid has a molecular weight of 468.51 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-7-(4-fluorophenyl)-2-methyl-10-(methylsulfonylmethyl)-3-oxo-5H-pyrido[4,3-d][2]benzazepin-5-yl]acetic acid is sourced from PubChem (CID 134514441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).