2-[(3S)-3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid

C24H17ClFN3O4 — CID 67869116

IUPAC2-[(3S)-3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C24H17ClFN3O4/c25-15-11-9-14(10-12-15)23(32)28-22-24(33)29(13-20(30)31)19-8-4-2-6-17(19)21(27-22)16-5-1-3-7-18(16)26/h1-12,22H,13H2,(H,28,32)(H,30,31)/t22-/m1/s1
InChIKeyZAYUQXRGJMLMAM-JOCHJYFZSA-N
MW465.87 g/mol
LogP3.50
Rot. Bonds5

About 2-[(3S)-3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid

2-[(3S)-3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid (PubChem CID 67869116) has the molecular formula C24H17ClFN3O4 and a molecular weight of 465.87 g/mol. Its IUPAC name is 2-[(3S)-3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
PubChem CID67869116
Molecular FormulaC24H17ClFN3O4
Molecular Weight465.87 g/mol
Exact Mass465.09
IUPAC Name2-[(3S)-3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21
InChIInChI=1S/C24H17ClFN3O4/c25-15-11-9-14(10-12-15)23(32)28-22-24(33)29(13-20(30)31)19-8-4-2-6-17(19)21(27-22)16-5-1-3-7-18(16)26/h1-12,22H,13H2,(H,28,32)(H,30,31)/t22-/m1/s1
InChIKeyZAYUQXRGJMLMAM-JOCHJYFZSA-N
XLogP3.50
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.87
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid with MolForge

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Related Compounds

2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 19081355
2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 67688024
4-chloro-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 14208244
N-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyanobenzamide
CID 67762582
3-[[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 67687986
2-[[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]acetic acid
CID 67760728
2-[[3-[[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]acetic acid
CID 67760730
ethyl 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate
CID 10435698
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10499323
1-(3-acetylphenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea
CID 19081286
4-chloro-N-[5-(2-fluorophenyl)-2-hydrazinyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]benzamide
CID 67859545
N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide
CID 57403161

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid (CID 67869116) is 2-[(3S)-3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid is O=C(O)CN1C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2F)c2ccccc21.
What is the InChIKey of 2-[(3S)-3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid?
The InChIKey is ZAYUQXRGJMLMAM-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H17ClFN3O4/c25-15-11-9-14(10-12-15)23(32)28-22-24(33)29(13-20(30)31)19-8-4-2-6-17(19)21(27-22)16-5-1-3-7-18(16)26/h1-12,22H,13H2,(H,28,32)(H,30,31)/t22-/m1/s1.
What are the key properties of 2-[(3S)-3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid?
2-[(3S)-3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid has a molecular weight of 465.87 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(4-chlorobenzoyl)amino]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid is sourced from PubChem (CID 67869116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).