3-[[3-(aminomethyl)phenyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one

C25H21N3O2 — CID 70127412

IUPAC3-[[3-(aminomethyl)phenyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one
SMILESCc1ccc2nc(-c3ccc4occc4c3)n(Cc3cccc(CN)c3)c(=O)c2c1
InChIInChI=1S/C25H21N3O2/c1-16-5-7-22-21(11-16)25(29)28(15-18-4-2-3-17(12-18)14-26)24(27-22)20-6-8-23-19(13-20)9-10-30-23/h2-13H,14-15,26H2,1H3
InChIKeyKPZWWHKYLWZZSD-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.63
Rot. Bonds4

About 3-[[3-(aminomethyl)phenyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one

3-[[3-(aminomethyl)phenyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one (PubChem CID 70127412) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-[[3-(aminomethyl)phenyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[[3-(aminomethyl)phenyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one
PubChem CID70127412
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name3-[[3-(aminomethyl)phenyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one
SMILESCc1ccc2nc(-c3ccc4occc4c3)n(Cc3cccc(CN)c3)c(=O)c2c1
InChIInChI=1S/C25H21N3O2/c1-16-5-7-22-21(11-16)25(29)28(15-18-4-2-3-17(12-18)14-26)24(27-22)20-6-8-23-19(13-20)9-10-30-23/h2-13H,14-15,26H2,1H3
InChIKeyKPZWWHKYLWZZSD-UHFFFAOYSA-N
XLogP4.63
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[3-(aminomethyl)phenyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-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 3-[[3-(aminomethyl)phenyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one?
The IUPAC name of 3-[[3-(aminomethyl)phenyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one (CID 70127412) is 3-[[3-(aminomethyl)phenyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one.
What is the SMILES notation for 3-[[3-(aminomethyl)phenyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one?
The canonical SMILES for 3-[[3-(aminomethyl)phenyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one is Cc1ccc2nc(-c3ccc4occc4c3)n(Cc3cccc(CN)c3)c(=O)c2c1.
What is the InChIKey of 3-[[3-(aminomethyl)phenyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one?
The InChIKey is KPZWWHKYLWZZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-16-5-7-22-21(11-16)25(29)28(15-18-4-2-3-17(12-18)14-26)24(27-22)20-6-8-23-19(13-20)9-10-30-23/h2-13H,14-15,26H2,1H3.
What are the key properties of 3-[[3-(aminomethyl)phenyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one?
3-[[3-(aminomethyl)phenyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one has a molecular weight of 395.46 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(aminomethyl)phenyl]methyl]-2-(1-benzofuran-5-yl)-6-methylquinazolin-4-one is sourced from PubChem (CID 70127412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).