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

C20H18FNO3 — CID 941806

IUPAC3-ethyl-9-(4-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCCc1c(C)c2ccc3c(c2oc1=O)CN(c1ccc(F)cc1)CO3
InChIInChI=1S/C20H18FNO3/c1-3-15-12(2)16-8-9-18-17(19(16)25-20(15)23)10-22(11-24-18)14-6-4-13(21)5-7-14/h4-9H,3,10-11H2,1-2H3
InChIKeyMRPVTDSSCUZVDY-UHFFFAOYSA-N
MW339.37 g/mol
LogP4.16
Rot. Bonds2

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

3-ethyl-9-(4-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 941806) has the molecular formula C20H18FNO3 and a molecular weight of 339.37 g/mol. Its IUPAC name is 3-ethyl-9-(4-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name3-ethyl-9-(4-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID941806
Molecular FormulaC20H18FNO3
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Name3-ethyl-9-(4-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCCc1c(C)c2ccc3c(c2oc1=O)CN(c1ccc(F)cc1)CO3
InChIInChI=1S/C20H18FNO3/c1-3-15-12(2)16-8-9-18-17(19(16)25-20(15)23)10-22(11-24-18)14-6-4-13(21)5-7-14/h4-9H,3,10-11H2,1-2H3
InChIKeyMRPVTDSSCUZVDY-UHFFFAOYSA-N
XLogP4.16
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 54.16
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-ethyl-9-(4-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 3-ethyl-9-(4-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 941806) is 3-ethyl-9-(4-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 3-ethyl-9-(4-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 3-ethyl-9-(4-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is CCc1c(C)c2ccc3c(c2oc1=O)CN(c1ccc(F)cc1)CO3.
What is the InChIKey of 3-ethyl-9-(4-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is MRPVTDSSCUZVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3/c1-3-15-12(2)16-8-9-18-17(19(16)25-20(15)23)10-22(11-24-18)14-6-4-13(21)5-7-14/h4-9H,3,10-11H2,1-2H3.
What are the key properties of 3-ethyl-9-(4-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
3-ethyl-9-(4-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 339.37 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-9-(4-fluorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 941806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).