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

C25H21Cl2N3O4 — CID 3712160

IUPAC2-[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)CN2C(=O)CN=C(c3ccccc3Cl)c3cc(Cl)ccc32)c1
InChIInChI=1S/C25H21Cl2N3O4/c1-33-16-8-10-22(34-2)20(12-16)29-23(31)14-30-21-9-7-15(26)11-18(21)25(28-13-24(30)32)17-5-3-4-6-19(17)27/h3-12H,13-14H2,1-2H3,(H,29,31)
InChIKeyCWBDJHKCUJTQTI-UHFFFAOYSA-N
MW498.37 g/mol
LogP4.83
Rot. Bonds6

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

2-[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 3712160) has the molecular formula C25H21Cl2N3O4 and a molecular weight of 498.37 g/mol. Its IUPAC name is 2-[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
PubChem CID3712160
Molecular FormulaC25H21Cl2N3O4
Molecular Weight498.37 g/mol
Exact Mass497.09
IUPAC Name2-[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)CN2C(=O)CN=C(c3ccccc3Cl)c3cc(Cl)ccc32)c1
InChIInChI=1S/C25H21Cl2N3O4/c1-33-16-8-10-22(34-2)20(12-16)29-23(31)14-30-21-9-7-15(26)11-18(21)25(28-13-24(30)32)17-5-3-4-6-19(17)27/h3-12H,13-14H2,1-2H3,(H,29,31)
InChIKeyCWBDJHKCUJTQTI-UHFFFAOYSA-N
XLogP4.83
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[(3R)-7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide
CID 92660870
N-(5-chloro-2-methoxyphenyl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 2205365
2-[7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(3-ethylphenyl)acetamide
CID 3637319
N-(5-chloro-2-methoxyphenyl)-2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 53370217
2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 2702218
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,5-dimethoxyphenyl)acetamide
CID 39059673
2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 20854335
N-(5-chloro-2-methoxyphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide
CID 113201914
N-(5-chloro-2-methoxyphenyl)-2-(2-chlorophenyl)acetamide
CID 2666806
2-[(4S)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 2577245
2-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 29162746
[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl] 3-acetamidobutanoate
CID 70449511

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide (CID 3712160) is 2-[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c(NC(=O)CN2C(=O)CN=C(c3ccccc3Cl)c3cc(Cl)ccc32)c1.
What is the InChIKey of 2-[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide?
The InChIKey is CWBDJHKCUJTQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O4/c1-33-16-8-10-22(34-2)20(12-16)29-23(31)14-30-21-9-7-15(26)11-18(21)25(28-13-24(30)32)17-5-3-4-6-19(17)27/h3-12H,13-14H2,1-2H3,(H,29,31).
What are the key properties of 2-[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide?
2-[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 498.37 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-5-(2-chlorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 3712160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).