9-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C25H20FNO3 — CID 20915640

IUPAC9-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(Cc2ccc(F)cc2)C4)cc1
InChIInChI=1S/C25H20FNO3/c1-16-2-6-18(7-3-16)21-12-24(28)30-25-20(21)10-11-23-22(25)14-27(15-29-23)13-17-4-8-19(26)9-5-17/h2-12H,13-15H2,1H3
InChIKeyARZWQYPKVDODFO-UHFFFAOYSA-N
MW401.44 g/mol
LogP5.26
Rot. Bonds3

About 9-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

9-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 20915640) has the molecular formula C25H20FNO3 and a molecular weight of 401.44 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name9-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID20915640
Molecular FormulaC25H20FNO3
Molecular Weight401.44 g/mol
Exact Mass401.14
IUPAC Name9-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(Cc2ccc(F)cc2)C4)cc1
InChIInChI=1S/C25H20FNO3/c1-16-2-6-18(7-3-16)21-12-24(28)30-25-20(21)10-11-23-22(25)14-27(15-29-23)13-17-4-8-19(26)9-5-17/h2-12H,13-15H2,1H3
InChIKeyARZWQYPKVDODFO-UHFFFAOYSA-N
XLogP5.26
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.44
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 9-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 20915640) is 9-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 9-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 9-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is Cc1ccc(-c2cc(=O)oc3c4c(ccc23)OCN(Cc2ccc(F)cc2)C4)cc1.
What is the InChIKey of 9-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is ARZWQYPKVDODFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO3/c1-16-2-6-18(7-3-16)21-12-24(28)30-25-20(21)10-11-23-22(25)14-27(15-29-23)13-17-4-8-19(26)9-5-17/h2-12H,13-15H2,1H3.
What are the key properties of 9-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
9-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 401.44 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 20915640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).