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

C25H20FNO3 — CID 3825479

IUPAC3-benzyl-9-(3-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c3c(ccc12)OCN(c1cccc(F)c1)C3
InChIInChI=1S/C25H20FNO3/c1-16-20-10-11-23-22(14-27(15-29-23)19-9-5-8-18(26)13-19)24(20)30-25(28)21(16)12-17-6-3-2-4-7-17/h2-11,13H,12,14-15H2,1H3
InChIKeyDBDYMBRDMNKNQG-UHFFFAOYSA-N
MW401.44 g/mol
LogP5.19
Rot. Bonds3

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

3-benzyl-9-(3-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 3825479) has the molecular formula C25H20FNO3 and a molecular weight of 401.44 g/mol. Its IUPAC name is 3-benzyl-9-(3-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name3-benzyl-9-(3-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID3825479
Molecular FormulaC25H20FNO3
Molecular Weight401.44 g/mol
Exact Mass401.14
IUPAC Name3-benzyl-9-(3-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c3c(ccc12)OCN(c1cccc(F)c1)C3
InChIInChI=1S/C25H20FNO3/c1-16-20-10-11-23-22(14-27(15-29-23)19-9-5-8-18(26)13-19)24(20)30-25(28)21(16)12-17-6-3-2-4-7-17/h2-11,13H,12,14-15H2,1H3
InChIKeyDBDYMBRDMNKNQG-UHFFFAOYSA-N
XLogP5.19
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 ≤ 55.19
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 3-benzyl-9-(3-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 3-benzyl-9-(3-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 3825479) is 3-benzyl-9-(3-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 3-benzyl-9-(3-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 3-benzyl-9-(3-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is Cc1c(Cc2ccccc2)c(=O)oc2c3c(ccc12)OCN(c1cccc(F)c1)C3.
What is the InChIKey of 3-benzyl-9-(3-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is DBDYMBRDMNKNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO3/c1-16-20-10-11-23-22(14-27(15-29-23)19-9-5-8-18(26)13-19)24(20)30-25(28)21(16)12-17-6-3-2-4-7-17/h2-11,13H,12,14-15H2,1H3.
What are the key properties of 3-benzyl-9-(3-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
3-benzyl-9-(3-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 401.44 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-9-(3-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 3825479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).