4-[(3S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]oxazinan-3-one

C22H24F2N2O3 — CID 129050611

IUPAC4-[(3S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]oxazinan-3-one
SMILESO=C1C(N2CCC(c3ccc(O)cc3)[C@H](F)C2)CCON1Cc1ccc(F)cc1
InChIInChI=1S/C22H24F2N2O3/c23-17-5-1-15(2-6-17)13-26-22(28)21(10-12-29-26)25-11-9-19(20(24)14-25)16-3-7-18(27)8-4-16/h1-8,19-21,27H,9-14H2/t19?,20-,21?/m1/s1
InChIKeyNXDMPSWVSBJLBA-NYLDSWQDSA-N
MW402.44 g/mol
LogP3.39
Rot. Bonds4

About 4-[(3S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]oxazinan-3-one

4-[(3S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]oxazinan-3-one (PubChem CID 129050611) has the molecular formula C22H24F2N2O3 and a molecular weight of 402.44 g/mol. Its IUPAC name is 4-[(3S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]oxazinan-3-one.

Molecular Properties

Compound Name4-[(3S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]oxazinan-3-one
PubChem CID129050611
Molecular FormulaC22H24F2N2O3
Molecular Weight402.44 g/mol
Exact Mass402.18
IUPAC Name4-[(3S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]oxazinan-3-one
SMILESO=C1C(N2CCC(c3ccc(O)cc3)[C@H](F)C2)CCON1Cc1ccc(F)cc1
InChIInChI=1S/C22H24F2N2O3/c23-17-5-1-15(2-6-17)13-26-22(28)21(10-12-29-26)25-11-9-19(20(24)14-25)16-3-7-18(27)8-4-16/h1-8,19-21,27H,9-14H2/t19?,20-,21?/m1/s1
InChIKeyNXDMPSWVSBJLBA-NYLDSWQDSA-N
XLogP3.39
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]oxazinan-3-one?
The IUPAC name of 4-[(3S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]oxazinan-3-one (CID 129050611) is 4-[(3S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]oxazinan-3-one.
What is the SMILES notation for 4-[(3S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]oxazinan-3-one?
The canonical SMILES for 4-[(3S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]oxazinan-3-one is O=C1C(N2CCC(c3ccc(O)cc3)[C@H](F)C2)CCON1Cc1ccc(F)cc1.
What is the InChIKey of 4-[(3S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]oxazinan-3-one?
The InChIKey is NXDMPSWVSBJLBA-NYLDSWQDSA-N. The full InChI is InChI=1S/C22H24F2N2O3/c23-17-5-1-15(2-6-17)13-26-22(28)21(10-12-29-26)25-11-9-19(20(24)14-25)16-3-7-18(27)8-4-16/h1-8,19-21,27H,9-14H2/t19?,20-,21?/m1/s1.
What are the key properties of 4-[(3S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]oxazinan-3-one?
4-[(3S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]oxazinan-3-one has a molecular weight of 402.44 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-fluoro-4-(4-hydroxyphenyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]oxazinan-3-one is sourced from PubChem (CID 129050611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).