6-(4-methoxyphenyl)-10-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one

C25H22N2O4 — CID 4975701

IUPAC6-(4-methoxyphenyl)-10-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
SMILESCOc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)CN(Cc2ccccn2)CO4)cc1
InChIInChI=1S/C25H22N2O4/c1-16-24-18(13-27(15-30-24)14-19-5-3-4-10-26-19)11-22-21(12-23(28)31-25(16)22)17-6-8-20(29-2)9-7-17/h3-12H,13-15H2,1-2H3
InChIKeyASTKJHZXUPATJC-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.52
Rot. Bonds4

About 6-(4-methoxyphenyl)-10-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one

6-(4-methoxyphenyl)-10-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one (PubChem CID 4975701) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-10-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-10-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
PubChem CID4975701
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name6-(4-methoxyphenyl)-10-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
SMILESCOc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)CN(Cc2ccccn2)CO4)cc1
InChIInChI=1S/C25H22N2O4/c1-16-24-18(13-27(15-30-24)14-19-5-3-4-10-26-19)11-22-21(12-23(28)31-25(16)22)17-6-8-20(29-2)9-7-17/h3-12H,13-15H2,1-2H3
InChIKeyASTKJHZXUPATJC-UHFFFAOYSA-N
XLogP4.52
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 6-(4-methoxyphenyl)-10-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-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 6-(4-methoxyphenyl)-10-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The IUPAC name of 6-(4-methoxyphenyl)-10-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one (CID 4975701) is 6-(4-methoxyphenyl)-10-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one.
What is the SMILES notation for 6-(4-methoxyphenyl)-10-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The canonical SMILES for 6-(4-methoxyphenyl)-10-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one is COc1ccc(-c2cc(=O)oc3c(C)c4c(cc23)CN(Cc2ccccn2)CO4)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-10-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The InChIKey is ASTKJHZXUPATJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-16-24-18(13-27(15-30-24)14-19-5-3-4-10-26-19)11-22-21(12-23(28)31-25(16)22)17-6-8-20(29-2)9-7-17/h3-12H,13-15H2,1-2H3.
What are the key properties of 6-(4-methoxyphenyl)-10-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
6-(4-methoxyphenyl)-10-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one has a molecular weight of 414.46 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-10-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one is sourced from PubChem (CID 4975701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).