(6S)-3-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

C23H29FN4O3 — CID 44511973

IUPAC(6S)-3-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCC(C)(O)C[C@]1(c2ccccc2)CCN([C@H]2CCCN(c3ncc(F)cn3)C2)C(=O)O1
InChIInChI=1S/C23H29FN4O3/c1-22(2,30)16-23(17-7-4-3-5-8-17)10-12-28(21(29)31-23)19-9-6-11-27(15-19)20-25-13-18(24)14-26-20/h3-5,7-8,13-14,19,30H,6,9-12,15-16H2,1-2H3/t19-,23-/m0/s1
InChIKeyWELBDXCTYRNWRH-CVDCTZTESA-N
MW428.51 g/mol
LogP3.48
Rot. Bonds5

About (6S)-3-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

(6S)-3-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 44511973) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is (6S)-3-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID44511973
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Name(6S)-3-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCC(C)(O)C[C@]1(c2ccccc2)CCN([C@H]2CCCN(c3ncc(F)cn3)C2)C(=O)O1
InChIInChI=1S/C23H29FN4O3/c1-22(2,30)16-23(17-7-4-3-5-8-17)10-12-28(21(29)31-23)19-9-6-11-27(15-19)20-25-13-18(24)14-26-20/h3-5,7-8,13-14,19,30H,6,9-12,15-16H2,1-2H3/t19-,23-/m0/s1
InChIKeyWELBDXCTYRNWRH-CVDCTZTESA-N
XLogP3.48
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-3-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one with MolForge

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Related Compounds

1,1-Bis-(4-fluoro-phenyl)-4-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-butan-1-ol
CID 10321125
(S)-6-(2-hydroxy-2-methylpropyl)-3-((S)-1-(4-(2-methylpyrimidin-5-yl)phenyl)ethyl)-6-phenyl-1,3-oxazinan-2-one
CID 58109240
2-(4-Fluoro-phenyl)-5-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-pentan-2-ol
CID 10021536
3-(4-Fluoro-phenyl)-6-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-hexan-3-ol
CID 10407185
3-(4-Fluoro-phenyl)-6-(4-pyrimidin-2-yl-piperazin-1-yl)-hexan-3-ol
CID 10428490
2-(4-Fluoro-phenyl)-5-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-pentanoic acid methyl ester
CID 15729914
1-[(2-Aminopyrimidin-5-yl)methyl]-4-(2-fluorophenyl)piperidin-4-ol
CID 16674053
1-[[2-(Dimethylamino)pyrimidin-5-yl]methyl]-4-(2-fluorophenyl)piperidin-4-ol
CID 16674114
8-[[2-(Dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673407
1-{[2-(Dimethylamino)pyrimidin-5-YL]methyl}-4-(4-fluorophenyl)piperidin-4-OL
CID 16674022
4-(2-Fluorophenyl)-1-{[2-(piperidin-1-YL)pyrimidin-5-YL]methyl}piperidin-4-OL
CID 16674121
4-(2-Fluorophenyl)-1-{[2-(morpholin-4-YL)pyrimidin-5-YL]methyl}piperidin-4-OL
CID 16674122

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 44511973) is (6S)-3-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is CC(C)(O)C[C@]1(c2ccccc2)CCN([C@H]2CCCN(c3ncc(F)cn3)C2)C(=O)O1.
What is the InChIKey of (6S)-3-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is WELBDXCTYRNWRH-CVDCTZTESA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-22(2,30)16-23(17-7-4-3-5-8-17)10-12-28(21(29)31-23)19-9-6-11-27(15-19)20-25-13-18(24)14-26-20/h3-5,7-8,13-14,19,30H,6,9-12,15-16H2,1-2H3/t19-,23-/m0/s1.
What are the key properties of (6S)-3-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
(6S)-3-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 428.51 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(3S)-1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 44511973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).