4-acetyl-7-chloro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C17H15ClN2O2 — CID 5113339

IUPAC4-acetyl-7-chloro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1ccccc1
InChIInChI=1S/C17H15ClN2O2/c1-11(21)20-10-16(22)19-15-8-7-13(18)9-14(15)17(20)12-5-3-2-4-6-12/h2-9,17H,10H2,1H3,(H,19,22)
InChIKeySKLFTRLLMYAIBH-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.23
Rot. Bonds1

About 4-acetyl-7-chloro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-acetyl-7-chloro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 5113339) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 4-acetyl-7-chloro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-acetyl-7-chloro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID5113339
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name4-acetyl-7-chloro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1ccccc1
InChIInChI=1S/C17H15ClN2O2/c1-11(21)20-10-16(22)19-15-8-7-13(18)9-14(15)17(20)12-5-3-2-4-6-12/h2-9,17H,10H2,1H3,(H,19,22)
InChIKeySKLFTRLLMYAIBH-UHFFFAOYSA-N
XLogP3.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-7-chloro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-acetyl-7-chloro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 5113339) is 4-acetyl-7-chloro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-acetyl-7-chloro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-acetyl-7-chloro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC(=O)N1CC(=O)Nc2ccc(Cl)cc2C1c1ccccc1.
What is the InChIKey of 4-acetyl-7-chloro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is SKLFTRLLMYAIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c1-11(21)20-10-16(22)19-15-8-7-13(18)9-14(15)17(20)12-5-3-2-4-6-12/h2-9,17H,10H2,1H3,(H,19,22).
What are the key properties of 4-acetyl-7-chloro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-acetyl-7-chloro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 314.77 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-7-chloro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 5113339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).