4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid

C21H19ClFN3O4 — CID 21024978

IUPAC4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C21H19ClFN3O4/c22-13-5-6-17-15(11-13)21(14-3-1-2-4-16(14)23)25-12-19(28)26(17)10-9-24-18(27)7-8-20(29)30/h1-6,11H,7-10,12H2,(H,24,27)(H,29,30)
InChIKeyUHTQJZPFYTUAFE-UHFFFAOYSA-N
MW431.85 g/mol
LogP2.64
Rot. Bonds7

About 4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid

4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid (PubChem CID 21024978) has the molecular formula C21H19ClFN3O4 and a molecular weight of 431.85 g/mol. Its IUPAC name is 4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid
PubChem CID21024978
Molecular FormulaC21H19ClFN3O4
Molecular Weight431.85 g/mol
Exact Mass431.10
IUPAC Name4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C21H19ClFN3O4/c22-13-5-6-17-15(11-13)21(14-3-1-2-4-16(14)23)25-12-19(28)26(17)10-9-24-18(27)7-8-20(29)30/h1-6,11H,7-10,12H2,(H,24,27)(H,29,30)
InChIKeyUHTQJZPFYTUAFE-UHFFFAOYSA-N
XLogP2.64
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid
CID 161129268
1-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]ethyl]-7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 71316795
7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;methyl propanoate
CID 142028881
7-chloro-1-(2-(18F)fluoro-2,2-difluoroethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 10317038
7-chloro-5-(2-fluorophenyl)-1-(2-propan-2-ylsulfonylethyl)-3H-1,4-benzodiazepin-2-one
CID 21450706
7-chloro-5-(2-fluorophenyl)-1-(3-piperazin-1-ylpropyl)-3H-1,4-benzodiazepin-2-one;hydrochloride
CID 13988
2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide
CID 3637319
7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 50852055
7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 623112
1-(2-aminoethyl)-7-chloro-5-[2-(3,5-dimethylphenyl)-6-fluorophenyl]-3H-1,4-benzodiazepin-2-one
CID 146250156
1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea
CID 3058265
2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)ethyl-trimethylazanium chloride
CID 175667528

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid (CID 21024978) is 4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21.
What is the InChIKey of 4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid?
The InChIKey is UHTQJZPFYTUAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O4/c22-13-5-6-17-15(11-13)21(14-3-1-2-4-16(14)23)25-12-19(28)26(17)10-9-24-18(27)7-8-20(29)30/h1-6,11H,7-10,12H2,(H,24,27)(H,29,30).
What are the key properties of 4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid?
4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid has a molecular weight of 431.85 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 21024978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).