(6S)-3-[(1S)-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

C27H29FN2O3 — CID 44625911

IUPAC(6S)-3-[(1S)-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C27H29FN2O3/c1-19(20-9-11-21(12-10-20)24-14-13-23(28)17-29-24)30-16-15-27(33-25(30)31,18-26(2,3)32)22-7-5-4-6-8-22/h4-14,17,19,32H,15-16,18H2,1-3H3/t19-,27-/m0/s1
InChIKeyKYIZIDOGSHFMBO-PPHZAIPVSA-N
MW448.54 g/mol
LogP5.85
Rot. Bonds6

About (6S)-3-[(1S)-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

(6S)-3-[(1S)-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 44625911) has the molecular formula C27H29FN2O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[(1S)-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID44625911
Molecular FormulaC27H29FN2O3
Molecular Weight448.54 g/mol
Exact Mass448.22
IUPAC Name(6S)-3-[(1S)-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIInChI=1S/C27H29FN2O3/c1-19(20-9-11-21(12-10-20)24-14-13-23(28)17-29-24)30-16-15-27(33-25(30)31,18-26(2,3)32)22-7-5-4-6-8-22/h4-14,17,19,32H,15-16,18H2,1-3H3/t19-,27-/m0/s1
InChIKeyKYIZIDOGSHFMBO-PPHZAIPVSA-N
XLogP5.85
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-6-(2-hydroxy-2-methylpropyl)-3-((S)-1-(4-(6-methoxypyridin-3-yl)phenyl)ethyl)-6-phenyl-1,3-oxazinan-2-one
CID 44625908
(S)-6-(2-hydroxy-2-methylpropyl)-3-((S)-1-(4-(5-methylpyrazin-2-yl)phenyl)ethyl)-6-phenyl-1,3-oxazinan-2-one
CID 58109236
(R)-6-(3-hydroxypropyl)-6-phenyl-3-((S)-1-(4-(pyridin-3-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 58109251
6-(4-((S)-1-((S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl)ethyl)phenyl)nicotinonitrile
CID 58109371
(R)-6-(3-hydroxypropyl)-6-phenyl-3-((S)-1-(4-(pyridin-2-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 58109704
(6R)-3-[(1S)-1-[4-(5-fluoro-3-pyridinyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
CID 58485289
(R)-6-(3-hydroxypropyl)-6-phenyl-3-((S)-1-(4-(pyridin-4-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 58485355
(6R)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 58109398
6-(4-((S)-1-((S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl)ethyl)phenyl)nicotinamide
CID 58109674
(R)-3-((S)-1-(4-(2,6-dimethylpyridin-4-yl)phenyl)ethyl)-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
CID 58109712
(S)-3-((S)-1-(4-(2,6-dimethylpyridin-4-yl)phenyl)ethyl)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 58109729
4-Phenyl-1-(phenyl(pyridin-2-yl)methyl)piperidin-4-ol
CID 44426822

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[(1S)-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 44625911) is (6S)-3-[(1S)-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[(1S)-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[(1S)-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(F)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O.
What is the InChIKey of (6S)-3-[(1S)-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is KYIZIDOGSHFMBO-PPHZAIPVSA-N. The full InChI is InChI=1S/C27H29FN2O3/c1-19(20-9-11-21(12-10-20)24-14-13-23(28)17-29-24)30-16-15-27(33-25(30)31,18-26(2,3)32)22-7-5-4-6-8-22/h4-14,17,19,32H,15-16,18H2,1-3H3/t19-,27-/m0/s1.
What are the key properties of (6S)-3-[(1S)-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
(6S)-3-[(1S)-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 448.54 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(1S)-1-[4-(5-fluoro-2-pyridinyl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 44625911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).