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

C25H21Cl2N3O2 — CID 15993350

IUPAC2-(7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)CN1C(=O)C(C)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C25H21Cl2N3O2/c1-15-20(27)9-6-10-21(15)29-23(31)14-30-22-12-11-18(26)13-19(22)24(28-16(2)25(30)32)17-7-4-3-5-8-17/h3-13,16H,14H2,1-2H3,(H,29,31)
InChIKeyZKNWGNWYJZILOH-UHFFFAOYSA-N
MW466.37 g/mol
LogP5.51
Rot. Bonds4

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

2-(7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide (PubChem CID 15993350) has the molecular formula C25H21Cl2N3O2 and a molecular weight of 466.37 g/mol. Its IUPAC name is 2-(7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide
PubChem CID15993350
Molecular FormulaC25H21Cl2N3O2
Molecular Weight466.37 g/mol
Exact Mass465.10
IUPAC Name2-(7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide
SMILESCc1c(Cl)cccc1NC(=O)CN1C(=O)C(C)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C25H21Cl2N3O2/c1-15-20(27)9-6-10-21(15)29-23(31)14-30-22-12-11-18(26)13-19(22)24(28-16(2)25(30)32)17-7-4-3-5-8-17/h3-13,16H,14H2,1-2H3,(H,29,31)
InChIKeyZKNWGNWYJZILOH-UHFFFAOYSA-N
XLogP5.51
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.37
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 3525606
N-(5-chloro-2-methoxyphenyl)-2-[(3R)-7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetamide
CID 92660870
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
2-[(3S)-3-[(2R)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 92660854
2-[3-butan-2-yl-7-chloro-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 4076202
N-(3-chloro-2-methylphenyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23409254
N-(3-chloro-2-methylphenyl)-2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 17033513
2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 7442520
2-(3-butan-2-yl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-methylbutyl)acetamide
CID 3546223
7-chloro-3-methyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 122174987
N-(3-chloro-2-methylphenyl)-2-(8-methyl-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)acetamide
CID 53366779
N-(3-chloro-2-methylphenyl)-2-(6-chloro-4-oxoquinolin-1-yl)acetamide
CID 43832718

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide?
The IUPAC name of 2-(7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide (CID 15993350) is 2-(7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-(7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-(7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide is Cc1c(Cl)cccc1NC(=O)CN1C(=O)C(C)N=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 2-(7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide?
The InChIKey is ZKNWGNWYJZILOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O2/c1-15-20(27)9-6-10-21(15)29-23(31)14-30-22-12-11-18(26)13-19(22)24(28-16(2)25(30)32)17-7-4-3-5-8-17/h3-13,16H,14H2,1-2H3,(H,29,31).
What are the key properties of 2-(7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide?
2-(7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide has a molecular weight of 466.37 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 15993350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).