1-[(5-methyl-1-benzofuran-2-yl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea

C20H17N3O3 — CID 167772771

IUPAC1-[(5-methyl-1-benzofuran-2-yl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea
SMILESCc1ccc2oc(CNC(=O)Nc3ccc4c(=O)[nH]ccc4c3)cc2c1
InChIInChI=1S/C20H17N3O3/c1-12-2-5-18-14(8-12)10-16(26-18)11-22-20(25)23-15-3-4-17-13(9-15)6-7-21-19(17)24/h2-10H,11H2,1H3,(H,21,24)(H2,22,23,25)
InChIKeyNISFKOZZAOHGEM-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.90
Rot. Bonds3

About 1-[(5-methyl-1-benzofuran-2-yl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea

1-[(5-methyl-1-benzofuran-2-yl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea (PubChem CID 167772771) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-[(5-methyl-1-benzofuran-2-yl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea.

Molecular Properties

Compound Name1-[(5-methyl-1-benzofuran-2-yl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea
PubChem CID167772771
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name1-[(5-methyl-1-benzofuran-2-yl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea
SMILESCc1ccc2oc(CNC(=O)Nc3ccc4c(=O)[nH]ccc4c3)cc2c1
InChIInChI=1S/C20H17N3O3/c1-12-2-5-18-14(8-12)10-16(26-18)11-22-20(25)23-15-3-4-17-13(9-15)6-7-21-19(17)24/h2-10H,11H2,1H3,(H,21,24)(H2,22,23,25)
InChIKeyNISFKOZZAOHGEM-UHFFFAOYSA-N
XLogP3.90
TPSA87.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(5-methyl-1-benzofuran-2-yl)methyl]-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-[(5-methyl-1-benzofuran-2-yl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea?
The IUPAC name of 1-[(5-methyl-1-benzofuran-2-yl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea (CID 167772771) is 1-[(5-methyl-1-benzofuran-2-yl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea.
What is the SMILES notation for 1-[(5-methyl-1-benzofuran-2-yl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea?
The canonical SMILES for 1-[(5-methyl-1-benzofuran-2-yl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea is Cc1ccc2oc(CNC(=O)Nc3ccc4c(=O)[nH]ccc4c3)cc2c1.
What is the InChIKey of 1-[(5-methyl-1-benzofuran-2-yl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea?
The InChIKey is NISFKOZZAOHGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-12-2-5-18-14(8-12)10-16(26-18)11-22-20(25)23-15-3-4-17-13(9-15)6-7-21-19(17)24/h2-10H,11H2,1H3,(H,21,24)(H2,22,23,25).
What are the key properties of 1-[(5-methyl-1-benzofuran-2-yl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea?
1-[(5-methyl-1-benzofuran-2-yl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea has a molecular weight of 347.37 g/mol, XLogP of 3.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1-benzofuran-2-yl)methyl]-3-(1-oxo-2H-isoquinolin-6-yl)urea is sourced from PubChem (CID 167772771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).