3-(4-fluorophenyl)-9-propyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one

C20H24FNO3 — CID 74813239

IUPAC3-(4-fluorophenyl)-9-propyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
SMILESCCCN1COC2CCC3C(=O)C(c4ccc(F)cc4)=COC3C2C1
InChIInChI=1S/C20H24FNO3/c1-2-9-22-10-16-18(25-12-22)8-7-15-19(23)17(11-24-20(15)16)13-3-5-14(21)6-4-13/h3-6,11,15-16,18,20H,2,7-10,12H2,1H3
InChIKeyPQGJHNCPHBKZOQ-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.23
Rot. Bonds3

About 3-(4-fluorophenyl)-9-propyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one

3-(4-fluorophenyl)-9-propyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one (PubChem CID 74813239) has the molecular formula C20H24FNO3 and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-9-propyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-9-propyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
PubChem CID74813239
Molecular FormulaC20H24FNO3
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name3-(4-fluorophenyl)-9-propyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
SMILESCCCN1COC2CCC3C(=O)C(c4ccc(F)cc4)=COC3C2C1
InChIInChI=1S/C20H24FNO3/c1-2-9-22-10-16-18(25-12-22)8-7-15-19(23)17(11-24-20(15)16)13-3-5-14(21)6-4-13/h3-6,11,15-16,18,20H,2,7-10,12H2,1H3
InChIKeyPQGJHNCPHBKZOQ-UHFFFAOYSA-N
XLogP3.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-9-propyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-9-propyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one (CID 74813239) is 3-(4-fluorophenyl)-9-propyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-9-propyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-9-propyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one is CCCN1COC2CCC3C(=O)C(c4ccc(F)cc4)=COC3C2C1.
What is the InChIKey of 3-(4-fluorophenyl)-9-propyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
The InChIKey is PQGJHNCPHBKZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO3/c1-2-9-22-10-16-18(25-12-22)8-7-15-19(23)17(11-24-20(15)16)13-3-5-14(21)6-4-13/h3-6,11,15-16,18,20H,2,7-10,12H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-9-propyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
3-(4-fluorophenyl)-9-propyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one has a molecular weight of 345.41 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-9-propyl-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one is sourced from PubChem (CID 74813239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).