3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one

C22H24FNO5 — CID 170502835

IUPAC3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one
SMILESCc1cc(C2CCOCC2)oc(=O)c1C(=O)N1CCOC(c2ccc(F)cc2)C1
InChIInChI=1S/C22H24FNO5/c1-14-12-18(16-6-9-27-10-7-16)29-22(26)20(14)21(25)24-8-11-28-19(13-24)15-2-4-17(23)5-3-15/h2-5,12,16,19H,6-11,13H2,1H3
InChIKeyMRPGUVCGFSEPTN-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.20
Rot. Bonds3

About 3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one

3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one (PubChem CID 170502835) has the molecular formula C22H24FNO5 and a molecular weight of 401.43 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one
PubChem CID170502835
Molecular FormulaC22H24FNO5
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one
SMILESCc1cc(C2CCOCC2)oc(=O)c1C(=O)N1CCOC(c2ccc(F)cc2)C1
InChIInChI=1S/C22H24FNO5/c1-14-12-18(16-6-9-27-10-7-16)29-22(26)20(14)21(25)24-8-11-28-19(13-24)15-2-4-17(23)5-3-15/h2-5,12,16,19H,6-11,13H2,1H3
InChIKeyMRPGUVCGFSEPTN-UHFFFAOYSA-N
XLogP3.20
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one?
The IUPAC name of 3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one (CID 170502835) is 3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one is Cc1cc(C2CCOCC2)oc(=O)c1C(=O)N1CCOC(c2ccc(F)cc2)C1.
What is the InChIKey of 3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one?
The InChIKey is MRPGUVCGFSEPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO5/c1-14-12-18(16-6-9-27-10-7-16)29-22(26)20(14)21(25)24-8-11-28-19(13-24)15-2-4-17(23)5-3-15/h2-5,12,16,19H,6-11,13H2,1H3.
What are the key properties of 3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one?
3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one has a molecular weight of 401.43 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-4-methyl-6-(oxan-4-yl)pyran-2-one is sourced from PubChem (CID 170502835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).