[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl] 3-acetamidobutanoate

C21H19Cl2N3O4 — CID 70449511

IUPAC[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl] 3-acetamidobutanoate
SMILESCC(=O)NC(C)CC(=O)ON1C(=O)CN=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C21H19Cl2N3O4/c1-12(25-13(2)27)9-20(29)30-26-18-8-7-14(22)10-16(18)21(24-11-19(26)28)15-5-3-4-6-17(15)23/h3-8,10,12H,9,11H2,1-2H3,(H,25,27)
InChIKeySHMGJWLVJKBNOQ-UHFFFAOYSA-N
MW448.31 g/mol
LogP3.55
Rot. Bonds5

About [7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl] 3-acetamidobutanoate

[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl] 3-acetamidobutanoate (PubChem CID 70449511) has the molecular formula C21H19Cl2N3O4 and a molecular weight of 448.31 g/mol. Its IUPAC name is [7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl] 3-acetamidobutanoate.

Molecular Properties

Compound Name[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl] 3-acetamidobutanoate
PubChem CID70449511
Molecular FormulaC21H19Cl2N3O4
Molecular Weight448.31 g/mol
Exact Mass447.08
IUPAC Name[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl] 3-acetamidobutanoate
SMILESCC(=O)NC(C)CC(=O)ON1C(=O)CN=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C21H19Cl2N3O4/c1-12(25-13(2)27)9-20(29)30-26-18-8-7-14(22)10-16(18)21(24-11-19(26)28)15-5-3-4-6-17(15)23/h3-8,10,12H,9,11H2,1-2H3,(H,25,27)
InChIKeySHMGJWLVJKBNOQ-UHFFFAOYSA-N
XLogP3.55
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 3712160
methyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate
CID 15079782
1-acetyl-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570847
acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 70359440
7-chloro-5-(2-chlorophenyl)-1-pyrrolidin-3-yl-3H-1,4-benzodiazepin-2-one
CID 13336292
ethyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate
CID 15079786
methyl 9-chloro-7-(2-chlorophenyl)-1-methyl-2-oxo-3,5-dihydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-4-carboxylate
CID 3070988
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide
CID 70378031
7-chloro-5-phenyl-1-(1-phenylethyl)-3H-1,4-benzodiazepin-2-one
CID 5252241
N'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate
CID 134106760
3-[7-chloro-5-(2-methylphenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]propanoic acid
CID 161129268
7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one;methyl propanoate
CID 142028881

Frequently Asked Questions

What is the IUPAC name of [7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl] 3-acetamidobutanoate?
The IUPAC name of [7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl] 3-acetamidobutanoate (CID 70449511) is [7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl] 3-acetamidobutanoate.
What is the SMILES notation for [7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl] 3-acetamidobutanoate?
The canonical SMILES for [7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl] 3-acetamidobutanoate is CC(=O)NC(C)CC(=O)ON1C(=O)CN=C(c2ccccc2Cl)c2cc(Cl)ccc21.
What is the InChIKey of [7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl] 3-acetamidobutanoate?
The InChIKey is SHMGJWLVJKBNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O4/c1-12(25-13(2)27)9-20(29)30-26-18-8-7-14(22)10-16(18)21(24-11-19(26)28)15-5-3-4-6-17(15)23/h3-8,10,12H,9,11H2,1-2H3,(H,25,27).
What are the key properties of [7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl] 3-acetamidobutanoate?
[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl] 3-acetamidobutanoate has a molecular weight of 448.31 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl] 3-acetamidobutanoate is sourced from PubChem (CID 70449511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).