5-(2-chlorophenyl)-7-nitro-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one

C20H19ClN4O3 — CID 67812097

IUPAC5-(2-chlorophenyl)-7-nitro-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1CN1CCCC1
InChIInChI=1S/C20H19ClN4O3/c21-17-6-2-1-5-15(17)20-16-11-14(25(27)28)7-8-18(16)24(19(26)12-22-20)13-23-9-3-4-10-23/h1-2,5-8,11H,3-4,9-10,12-13H2
InChIKeyCAWIXKJOOKNJQB-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.49
Rot. Bonds4

About 5-(2-chlorophenyl)-7-nitro-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one

5-(2-chlorophenyl)-7-nitro-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 67812097) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-nitro-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-7-nitro-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one
PubChem CID67812097
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name5-(2-chlorophenyl)-7-nitro-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1CN1CCCC1
InChIInChI=1S/C20H19ClN4O3/c21-17-6-2-1-5-15(17)20-16-11-14(25(27)28)7-8-18(16)24(19(26)12-22-20)13-23-9-3-4-10-23/h1-2,5-8,11H,3-4,9-10,12-13H2
InChIKeyCAWIXKJOOKNJQB-UHFFFAOYSA-N
XLogP3.49
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(2-chlorophenyl)-7-nitro-1-(pyrrolidin-1-ylmethyl)-3H-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 5-(2-chlorophenyl)-7-nitro-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(2-chlorophenyl)-7-nitro-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one (CID 67812097) is 5-(2-chlorophenyl)-7-nitro-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(2-chlorophenyl)-7-nitro-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(2-chlorophenyl)-7-nitro-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one is O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1CN1CCCC1.
What is the InChIKey of 5-(2-chlorophenyl)-7-nitro-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is CAWIXKJOOKNJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c21-17-6-2-1-5-15(17)20-16-11-14(25(27)28)7-8-18(16)24(19(26)12-22-20)13-23-9-3-4-10-23/h1-2,5-8,11H,3-4,9-10,12-13H2.
What are the key properties of 5-(2-chlorophenyl)-7-nitro-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one?
5-(2-chlorophenyl)-7-nitro-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 398.85 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-7-nitro-1-(pyrrolidin-1-ylmethyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 67812097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).