7-acetyl-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one

C19H17FN2O2 — CID 20542087

IUPAC7-acetyl-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one
SMILESCC(=O)c1ccc2c(c1)C(c1ccccc1F)=NC(C)(C)C(=O)N2
InChIInChI=1S/C19H17FN2O2/c1-11(23)12-8-9-16-14(10-12)17(13-6-4-5-7-15(13)20)22-19(2,3)18(24)21-16/h4-10H,1-3H3,(H,21,24)
InChIKeyRYHCKPJOHJBHKN-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.60
Rot. Bonds2

About 7-acetyl-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one

7-acetyl-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one (PubChem CID 20542087) has the molecular formula C19H17FN2O2 and a molecular weight of 324.36 g/mol. Its IUPAC name is 7-acetyl-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-acetyl-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one
PubChem CID20542087
Molecular FormulaC19H17FN2O2
Molecular Weight324.36 g/mol
Exact Mass324.13
IUPAC Name7-acetyl-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one
SMILESCC(=O)c1ccc2c(c1)C(c1ccccc1F)=NC(C)(C)C(=O)N2
InChIInChI=1S/C19H17FN2O2/c1-11(23)12-8-9-16-14(10-12)17(13-6-4-5-7-15(13)20)22-19(2,3)18(24)21-16/h4-10H,1-3H3,(H,21,24)
InChIKeyRYHCKPJOHJBHKN-UHFFFAOYSA-N
XLogP3.60
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-acetyl-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-acetyl-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one (CID 20542087) is 7-acetyl-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-acetyl-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-acetyl-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one is CC(=O)c1ccc2c(c1)C(c1ccccc1F)=NC(C)(C)C(=O)N2.
What is the InChIKey of 7-acetyl-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one?
The InChIKey is RYHCKPJOHJBHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2/c1-11(23)12-8-9-16-14(10-12)17(13-6-4-5-7-15(13)20)22-19(2,3)18(24)21-16/h4-10H,1-3H3,(H,21,24).
What are the key properties of 7-acetyl-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one?
7-acetyl-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one has a molecular weight of 324.36 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-5-(2-fluorophenyl)-3,3-dimethyl-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 20542087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).