2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid

C25H21FN4O4 — CID 67688024

IUPAC2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESCc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3F)c3ccccc3N(CC(=O)O)C2=O)c1
InChIInChI=1S/C25H21FN4O4/c1-15-7-6-8-16(13-15)27-25(34)29-23-24(33)30(14-21(31)32)20-12-5-3-10-18(20)22(28-23)17-9-2-4-11-19(17)26/h2-13,23H,14H2,1H3,(H,31,32)(H2,27,29,34)/t23-/m0/s1
InChIKeyQDBCJYVGTSNXBD-QHCPKHFHSA-N
MW460.47 g/mol
LogP3.55
Rot. Bonds5

About 2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid

2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid (PubChem CID 67688024) has the molecular formula C25H21FN4O4 and a molecular weight of 460.47 g/mol. Its IUPAC name is 2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
PubChem CID67688024
Molecular FormulaC25H21FN4O4
Molecular Weight460.47 g/mol
Exact Mass460.15
IUPAC Name2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid
SMILESCc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3F)c3ccccc3N(CC(=O)O)C2=O)c1
InChIInChI=1S/C25H21FN4O4/c1-15-7-6-8-16(13-15)27-25(34)29-23-24(33)30(14-21(31)32)20-12-5-3-10-18(20)22(28-23)17-9-2-4-11-19(17)26/h2-13,23H,14H2,1H3,(H,31,32)(H2,27,29,34)/t23-/m0/s1
InChIKeyQDBCJYVGTSNXBD-QHCPKHFHSA-N
XLogP3.55
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-5-(2-fluorophenyl)-2-oxo-1-(thiophen-3-ylmethyl)-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67688112
1-[(3R)-1-(1-benzofuran-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67688027
1-[(3R)-1-[(2-acetylthiophen-3-yl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67761206
1-[(3R)-1-(1,3-benzoxazol-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67687954
1-[1-(1-benzofuran-2-ylmethyl)-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 19081282
1-[1-[(3-acetyl-2-pyridinyl)methyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 19081149
1-[(3R)-1-(2-hydroxyethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 15637171
2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide
CID 10075297
1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-bromophenyl)urea
CID 19081123
1-[10-(2-fluorophenyl)-4-methyl-13-oxo-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraen-12-yl]-3-(3-methylphenyl)urea
CID 19019326
1-(3-methylphenyl)-3-[(3R)-1-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
CID 54459023
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid?
The IUPAC name of 2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid (CID 67688024) is 2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid?
The canonical SMILES for 2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid is Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3F)c3ccccc3N(CC(=O)O)C2=O)c1.
What is the InChIKey of 2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid?
The InChIKey is QDBCJYVGTSNXBD-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H21FN4O4/c1-15-7-6-8-16(13-15)27-25(34)29-23-24(33)30(14-21(31)32)20-12-5-3-10-18(20)22(28-23)17-9-2-4-11-19(17)26/h2-13,23H,14H2,1H3,(H,31,32)(H2,27,29,34)/t23-/m0/s1.
What are the key properties of 2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid?
2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid has a molecular weight of 460.47 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-5-(2-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid is sourced from PubChem (CID 67688024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).