2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chlorophenyl)butanamide

C25H21Cl2N3O2 — CID 20854347

IUPAC2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chlorophenyl)butanamide
SMILESCCC(C(=O)Nc1cccc(Cl)c1)N1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C25H21Cl2N3O2/c1-2-21(25(32)29-19-10-6-9-17(26)13-19)30-22-12-11-18(27)14-20(22)24(28-15-23(30)31)16-7-4-3-5-8-16/h3-14,21H,2,15H2,1H3,(H,29,32)
InChIKeyJUOCWJDUKAJYPO-UHFFFAOYSA-N
MW466.37 g/mol
LogP5.59
Rot. Bonds5

About 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chlorophenyl)butanamide

2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chlorophenyl)butanamide (PubChem CID 20854347) has the molecular formula C25H21Cl2N3O2 and a molecular weight of 466.37 g/mol. Its IUPAC name is 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chlorophenyl)butanamide.

Molecular Properties

Compound Name2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chlorophenyl)butanamide
PubChem CID20854347
Molecular FormulaC25H21Cl2N3O2
Molecular Weight466.37 g/mol
Exact Mass465.10
IUPAC Name2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chlorophenyl)butanamide
SMILESCCC(C(=O)Nc1cccc(Cl)c1)N1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C25H21Cl2N3O2/c1-2-21(25(32)29-19-10-6-9-17(26)13-19)30-22-12-11-18(27)14-20(22)24(28-15-23(30)31)16-7-4-3-5-8-16/h3-14,21H,2,15H2,1H3,(H,29,32)
InChIKeyJUOCWJDUKAJYPO-UHFFFAOYSA-N
XLogP5.59
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.37
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chlorophenyl)butanamide?
The IUPAC name of 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chlorophenyl)butanamide (CID 20854347) is 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chlorophenyl)butanamide.
What is the SMILES notation for 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chlorophenyl)butanamide?
The canonical SMILES for 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chlorophenyl)butanamide is CCC(C(=O)Nc1cccc(Cl)c1)N1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chlorophenyl)butanamide?
The InChIKey is JUOCWJDUKAJYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O2/c1-2-21(25(32)29-19-10-6-9-17(26)13-19)30-22-12-11-18(27)14-20(22)24(28-15-23(30)31)16-7-4-3-5-8-16/h3-14,21H,2,15H2,1H3,(H,29,32).
What are the key properties of 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chlorophenyl)butanamide?
2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chlorophenyl)butanamide has a molecular weight of 466.37 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chlorophenyl)butanamide is sourced from PubChem (CID 20854347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).