(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxybutyl)-1,3-oxazinan-2-one

C22H25ClFNO3 — CID 58109423

IUPAC(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxybutyl)-1,3-oxazinan-2-one
SMILESCC(O)CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(Cl)cc2)C(=O)O1
InChIInChI=1S/C22H25ClFNO3/c1-15(26)11-12-22(18-5-9-20(24)10-6-18)13-14-25(21(27)28-22)16(2)17-3-7-19(23)8-4-17/h3-10,15-16,26H,11-14H2,1-2H3/t15?,16-,22+/m0/s1
InChIKeyYOZMHNLBNDSGAP-MWVIVRMESA-N
MW405.90 g/mol
LogP5.44
Rot. Bonds6

About (6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxybutyl)-1,3-oxazinan-2-one

(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxybutyl)-1,3-oxazinan-2-one (PubChem CID 58109423) has the molecular formula C22H25ClFNO3 and a molecular weight of 405.90 g/mol. Its IUPAC name is (6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxybutyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxybutyl)-1,3-oxazinan-2-one
PubChem CID58109423
Molecular FormulaC22H25ClFNO3
Molecular Weight405.90 g/mol
Exact Mass405.15
IUPAC Name(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxybutyl)-1,3-oxazinan-2-one
SMILESCC(O)CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(Cl)cc2)C(=O)O1
InChIInChI=1S/C22H25ClFNO3/c1-15(26)11-12-22(18-5-9-20(24)10-6-18)13-14-25(21(27)28-22)16(2)17-3-7-19(23)8-4-17/h3-10,15-16,26H,11-14H2,1-2H3/t15?,16-,22+/m0/s1
InChIKeyYOZMHNLBNDSGAP-MWVIVRMESA-N
XLogP5.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.90
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

US8592410, Comparator 8
CID 53473135
(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
(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 53473139
3-[(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
CID 58109370
3-[(1S)-1-(4-chlorophenyl)propyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996230
3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996418
(2S,11bR)-2-(4-chlorophenyl)-9-fluoro-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one
CID 138971282
(2R,11bR)-2-(4-chlorophenyl)-9-fluoro-2,6,7,11b-tetrahydro-1H-[1,3]oxazino[4,3-a]isoquinolin-4-one
CID 138971283

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxybutyl)-1,3-oxazinan-2-one?
The IUPAC name of (6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxybutyl)-1,3-oxazinan-2-one (CID 58109423) is (6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxybutyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxybutyl)-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxybutyl)-1,3-oxazinan-2-one is CC(O)CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(Cl)cc2)C(=O)O1.
What is the InChIKey of (6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxybutyl)-1,3-oxazinan-2-one?
The InChIKey is YOZMHNLBNDSGAP-MWVIVRMESA-N. The full InChI is InChI=1S/C22H25ClFNO3/c1-15(26)11-12-22(18-5-9-20(24)10-6-18)13-14-25(21(27)28-22)16(2)17-3-7-19(23)8-4-17/h3-10,15-16,26H,11-14H2,1-2H3/t15?,16-,22+/m0/s1.
What are the key properties of (6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxybutyl)-1,3-oxazinan-2-one?
(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxybutyl)-1,3-oxazinan-2-one has a molecular weight of 405.90 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxybutyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 58109423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).