1-benzyl-3-(1-oxo-2H-isoquinolin-6-yl)urea

C17H15N3O2 — CID 24863360

IUPAC1-benzyl-3-(1-oxo-2H-isoquinolin-6-yl)urea
SMILESO=C(NCc1ccccc1)Nc1ccc2c(=O)[nH]ccc2c1
InChIInChI=1S/C17H15N3O2/c21-16-15-7-6-14(10-13(15)8-9-18-16)20-17(22)19-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,21)(H2,19,20,22)
InChIKeyMKADTSPXNOSPOR-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.85
Rot. Bonds3

About 1-benzyl-3-(1-oxo-2H-isoquinolin-6-yl)urea

1-benzyl-3-(1-oxo-2H-isoquinolin-6-yl)urea (PubChem CID 24863360) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-benzyl-3-(1-oxo-2H-isoquinolin-6-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(1-oxo-2H-isoquinolin-6-yl)urea
PubChem CID24863360
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name1-benzyl-3-(1-oxo-2H-isoquinolin-6-yl)urea
SMILESO=C(NCc1ccccc1)Nc1ccc2c(=O)[nH]ccc2c1
InChIInChI=1S/C17H15N3O2/c21-16-15-7-6-14(10-13(15)8-9-18-16)20-17(22)19-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,21)(H2,19,20,22)
InChIKeyMKADTSPXNOSPOR-UHFFFAOYSA-N
XLogP2.85
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-benzyl-3-(1-oxo-2H-isoquinolin-6-yl)urea 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 1-benzyl-3-(1-oxo-2H-isoquinolin-6-yl)urea?
The IUPAC name of 1-benzyl-3-(1-oxo-2H-isoquinolin-6-yl)urea (CID 24863360) is 1-benzyl-3-(1-oxo-2H-isoquinolin-6-yl)urea.
What is the SMILES notation for 1-benzyl-3-(1-oxo-2H-isoquinolin-6-yl)urea?
The canonical SMILES for 1-benzyl-3-(1-oxo-2H-isoquinolin-6-yl)urea is O=C(NCc1ccccc1)Nc1ccc2c(=O)[nH]ccc2c1.
What is the InChIKey of 1-benzyl-3-(1-oxo-2H-isoquinolin-6-yl)urea?
The InChIKey is MKADTSPXNOSPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c21-16-15-7-6-14(10-13(15)8-9-18-16)20-17(22)19-11-12-4-2-1-3-5-12/h1-10H,11H2,(H,18,21)(H2,19,20,22).
What are the key properties of 1-benzyl-3-(1-oxo-2H-isoquinolin-6-yl)urea?
1-benzyl-3-(1-oxo-2H-isoquinolin-6-yl)urea has a molecular weight of 293.33 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1-oxo-2H-isoquinolin-6-yl)urea is sourced from PubChem (CID 24863360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).