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

C24H20ClN3O2 — CID 4227629

IUPAC2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C24H20ClN3O2/c1-16-7-10-19(11-8-16)27-22(29)15-28-21-12-9-18(25)13-20(21)24(26-14-23(28)30)17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,27,29)
InChIKeyAMWOOGLSJGUJOQ-UHFFFAOYSA-N
MW417.90 g/mol
LogP4.47
Rot. Bonds4

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

2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(4-methylphenyl)acetamide (PubChem CID 4227629) has the molecular formula C24H20ClN3O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(4-methylphenyl)acetamide
PubChem CID4227629
Molecular FormulaC24H20ClN3O2
Molecular Weight417.90 g/mol
Exact Mass417.12
IUPAC Name2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C24H20ClN3O2/c1-16-7-10-19(11-8-16)27-22(29)15-28-21-12-9-18(25)13-20(21)24(26-14-23(28)30)17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,27,29)
InChIKeyAMWOOGLSJGUJOQ-UHFFFAOYSA-N
XLogP4.47
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 54.47
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-(4-methylphenyl)acetamide?
The IUPAC name of 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(4-methylphenyl)acetamide (CID 4227629) is 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(4-methylphenyl)acetamide?
The InChIKey is AMWOOGLSJGUJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2/c1-16-7-10-19(11-8-16)27-22(29)15-28-21-12-9-18(25)13-20(21)24(26-14-23(28)30)17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,27,29).
What are the key properties of 2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(4-methylphenyl)acetamide?
2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(4-methylphenyl)acetamide has a molecular weight of 417.90 g/mol, XLogP of 4.47, 4 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-(4-methylphenyl)acetamide is sourced from PubChem (CID 4227629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).