7-bromo-5-phenyl-4-(2-pyrrolidin-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C21H22BrN3O2 — CID 2953149

IUPAC7-bromo-5-phenyl-4-(2-pyrrolidin-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)CN2CCCC2)C(c2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C21H22BrN3O2/c22-16-8-9-18-17(12-16)21(15-6-2-1-3-7-15)25(13-19(26)23-18)20(27)14-24-10-4-5-11-24/h1-3,6-9,12,21H,4-5,10-11,13-14H2,(H,23,26)
InChIKeyICSHTXRWYANCFL-UHFFFAOYSA-N
MW428.33 g/mol
LogP3.41
Rot. Bonds3

About 7-bromo-5-phenyl-4-(2-pyrrolidin-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-bromo-5-phenyl-4-(2-pyrrolidin-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2953149) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 7-bromo-5-phenyl-4-(2-pyrrolidin-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-5-phenyl-4-(2-pyrrolidin-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2953149
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC Name7-bromo-5-phenyl-4-(2-pyrrolidin-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESO=C1CN(C(=O)CN2CCCC2)C(c2ccccc2)c2cc(Br)ccc2N1
InChIInChI=1S/C21H22BrN3O2/c22-16-8-9-18-17(12-16)21(15-6-2-1-3-7-15)25(13-19(26)23-18)20(27)14-24-10-4-5-11-24/h1-3,6-9,12,21H,4-5,10-11,13-14H2,(H,23,26)
InChIKeyICSHTXRWYANCFL-UHFFFAOYSA-N
XLogP3.41
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-bromo-5-phenyl-4-(2-pyrrolidin-1-ylacetyl)-3,5-dihydro-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-bromo-5-phenyl-4-(2-pyrrolidin-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-5-phenyl-4-(2-pyrrolidin-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2953149) is 7-bromo-5-phenyl-4-(2-pyrrolidin-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-5-phenyl-4-(2-pyrrolidin-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-5-phenyl-4-(2-pyrrolidin-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is O=C1CN(C(=O)CN2CCCC2)C(c2ccccc2)c2cc(Br)ccc2N1.
What is the InChIKey of 7-bromo-5-phenyl-4-(2-pyrrolidin-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is ICSHTXRWYANCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2/c22-16-8-9-18-17(12-16)21(15-6-2-1-3-7-15)25(13-19(26)23-18)20(27)14-24-10-4-5-11-24/h1-3,6-9,12,21H,4-5,10-11,13-14H2,(H,23,26).
What are the key properties of 7-bromo-5-phenyl-4-(2-pyrrolidin-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-bromo-5-phenyl-4-(2-pyrrolidin-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 428.33 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-phenyl-4-(2-pyrrolidin-1-ylacetyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2953149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).