(6S)-3-[(1S)-1-cyclohexylethyl]-6-(2,3-dihydroxypropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one

C21H30FNO4 — CID 58109184

IUPAC(6S)-3-[(1S)-1-cyclohexylethyl]-6-(2,3-dihydroxypropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one
SMILESC[C@@H](C1CCCCC1)N1CC[C@](CC(O)CO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C21H30FNO4/c1-15(16-5-3-2-4-6-16)23-12-11-21(27-20(23)26,13-19(25)14-24)17-7-9-18(22)10-8-17/h7-10,15-16,19,24-25H,2-6,11-14H2,1H3/t15-,19?,21-/m0/s1
InChIKeyMPXSUJRXEWIPKY-OBSROXCCSA-N
MW379.47 g/mol
LogP3.58
Rot. Bonds6

About (6S)-3-[(1S)-1-cyclohexylethyl]-6-(2,3-dihydroxypropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one

(6S)-3-[(1S)-1-cyclohexylethyl]-6-(2,3-dihydroxypropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one (PubChem CID 58109184) has the molecular formula C21H30FNO4 and a molecular weight of 379.47 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-cyclohexylethyl]-6-(2,3-dihydroxypropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[(1S)-1-cyclohexylethyl]-6-(2,3-dihydroxypropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one
PubChem CID58109184
Molecular FormulaC21H30FNO4
Molecular Weight379.47 g/mol
Exact Mass379.22
IUPAC Name(6S)-3-[(1S)-1-cyclohexylethyl]-6-(2,3-dihydroxypropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one
SMILESC[C@@H](C1CCCCC1)N1CC[C@](CC(O)CO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C21H30FNO4/c1-15(16-5-3-2-4-6-16)23-12-11-21(27-20(23)26,13-19(25)14-24)17-7-9-18(22)10-8-17/h7-10,15-16,19,24-25H,2-6,11-14H2,1H3/t15-,19?,21-/m0/s1
InChIKeyMPXSUJRXEWIPKY-OBSROXCCSA-N
XLogP3.58
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Nizubaglustat
CID 101882900
(S)-3-((S)-1-(2',4'-difluorobiphenyl-4-yl)ethyl)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53361128
(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-phenyl-1,3-oxazinan-2-one
CID 53473134
US8592410, Comparator 8
CID 53473135
(S)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(2-hydroxyethyl)-6-phenyl-1,3-oxazinan-2-one
CID 53473136
(R)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
CID 53473137
(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]propyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
CID 53473138
(R)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(2-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 53473230
(6R)-6-(3-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 53473231
(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 53473232
(S)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53473233
(2S,3R,4R,5S)-1-[5-[(2-fluoro-4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 118411069

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-cyclohexylethyl]-6-(2,3-dihydroxypropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[(1S)-1-cyclohexylethyl]-6-(2,3-dihydroxypropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one (CID 58109184) is (6S)-3-[(1S)-1-cyclohexylethyl]-6-(2,3-dihydroxypropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[(1S)-1-cyclohexylethyl]-6-(2,3-dihydroxypropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[(1S)-1-cyclohexylethyl]-6-(2,3-dihydroxypropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one is C[C@@H](C1CCCCC1)N1CC[C@](CC(O)CO)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of (6S)-3-[(1S)-1-cyclohexylethyl]-6-(2,3-dihydroxypropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The InChIKey is MPXSUJRXEWIPKY-OBSROXCCSA-N. The full InChI is InChI=1S/C21H30FNO4/c1-15(16-5-3-2-4-6-16)23-12-11-21(27-20(23)26,13-19(25)14-24)17-7-9-18(22)10-8-17/h7-10,15-16,19,24-25H,2-6,11-14H2,1H3/t15-,19?,21-/m0/s1.
What are the key properties of (6S)-3-[(1S)-1-cyclohexylethyl]-6-(2,3-dihydroxypropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
(6S)-3-[(1S)-1-cyclohexylethyl]-6-(2,3-dihydroxypropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one has a molecular weight of 379.47 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(1S)-1-cyclohexylethyl]-6-(2,3-dihydroxypropyl)-6-(4-fluorophenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 58109184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).