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

C22H22FNO3 — CID 2021999

IUPAC4-butyl-9-[(4-fluorophenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCCCCc1cc(=O)oc2c3c(ccc12)OCN(Cc1ccc(F)cc1)C3
InChIInChI=1S/C22H22FNO3/c1-2-3-4-16-11-21(25)27-22-18(16)9-10-20-19(22)13-24(14-26-20)12-15-5-7-17(23)8-6-15/h5-11H,2-4,12-14H2,1H3
InChIKeyGFYIRXITSLJCHX-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.63
Rot. Bonds5

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

4-butyl-9-[(4-fluorophenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 2021999) has the molecular formula C22H22FNO3 and a molecular weight of 367.42 g/mol. Its IUPAC name is 4-butyl-9-[(4-fluorophenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name4-butyl-9-[(4-fluorophenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID2021999
Molecular FormulaC22H22FNO3
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Name4-butyl-9-[(4-fluorophenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCCCCc1cc(=O)oc2c3c(ccc12)OCN(Cc1ccc(F)cc1)C3
InChIInChI=1S/C22H22FNO3/c1-2-3-4-16-11-21(25)27-22-18(16)9-10-20-19(22)13-24(14-26-20)12-15-5-7-17(23)8-6-15/h5-11H,2-4,12-14H2,1H3
InChIKeyGFYIRXITSLJCHX-UHFFFAOYSA-N
XLogP4.63
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.63
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 4-butyl-9-[(4-fluorophenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 4-butyl-9-[(4-fluorophenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 2021999) is 4-butyl-9-[(4-fluorophenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 4-butyl-9-[(4-fluorophenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 4-butyl-9-[(4-fluorophenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is CCCCc1cc(=O)oc2c3c(ccc12)OCN(Cc1ccc(F)cc1)C3.
What is the InChIKey of 4-butyl-9-[(4-fluorophenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is GFYIRXITSLJCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3/c1-2-3-4-16-11-21(25)27-22-18(16)9-10-20-19(22)13-24(14-26-20)12-15-5-7-17(23)8-6-15/h5-11H,2-4,12-14H2,1H3.
What are the key properties of 4-butyl-9-[(4-fluorophenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
4-butyl-9-[(4-fluorophenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 367.42 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-9-[(4-fluorophenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 2021999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).