9-(4-fluorophenyl)-3-(2-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one

C24H24FNO4 — CID 73257343

IUPAC9-(4-fluorophenyl)-3-(2-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
SMILESCOc1ccccc1C1=COC2C(CCC3OCN(c4ccc(F)cc4)CC32)C1=O
InChIInChI=1S/C24H24FNO4/c1-28-21-5-3-2-4-17(21)20-13-29-24-18(23(20)27)10-11-22-19(24)12-26(14-30-22)16-8-6-15(25)7-9-16/h2-9,13,18-19,22,24H,10-12,14H2,1H3
InChIKeyRXUGRVPVADELBZ-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.03
Rot. Bonds3

About 9-(4-fluorophenyl)-3-(2-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one

9-(4-fluorophenyl)-3-(2-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one (PubChem CID 73257343) has the molecular formula C24H24FNO4 and a molecular weight of 409.46 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-3-(2-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name9-(4-fluorophenyl)-3-(2-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
PubChem CID73257343
Molecular FormulaC24H24FNO4
Molecular Weight409.46 g/mol
Exact Mass409.17
IUPAC Name9-(4-fluorophenyl)-3-(2-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
SMILESCOc1ccccc1C1=COC2C(CCC3OCN(c4ccc(F)cc4)CC32)C1=O
InChIInChI=1S/C24H24FNO4/c1-28-21-5-3-2-4-17(21)20-13-29-24-18(23(20)27)10-11-22-19(24)12-26(14-30-22)16-8-6-15(25)7-9-16/h2-9,13,18-19,22,24H,10-12,14H2,1H3
InChIKeyRXUGRVPVADELBZ-UHFFFAOYSA-N
XLogP4.03
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-3-(2-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
The IUPAC name of 9-(4-fluorophenyl)-3-(2-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one (CID 73257343) is 9-(4-fluorophenyl)-3-(2-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one.
What is the SMILES notation for 9-(4-fluorophenyl)-3-(2-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
The canonical SMILES for 9-(4-fluorophenyl)-3-(2-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one is COc1ccccc1C1=COC2C(CCC3OCN(c4ccc(F)cc4)CC32)C1=O.
What is the InChIKey of 9-(4-fluorophenyl)-3-(2-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
The InChIKey is RXUGRVPVADELBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO4/c1-28-21-5-3-2-4-17(21)20-13-29-24-18(23(20)27)10-11-22-19(24)12-26(14-30-22)16-8-6-15(25)7-9-16/h2-9,13,18-19,22,24H,10-12,14H2,1H3.
What are the key properties of 9-(4-fluorophenyl)-3-(2-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
9-(4-fluorophenyl)-3-(2-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one has a molecular weight of 409.46 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-3-(2-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one is sourced from PubChem (CID 73257343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).