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

C20H21ClFNO3 — CID 58109281

IUPAC(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(Cl)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C20H21ClFNO3/c1-14(15-2-6-17(21)7-3-15)23-12-10-20(11-13-24,26-19(23)25)16-4-8-18(22)9-5-16/h2-9,14,24H,10-13H2,1H3/t14-,20-/m0/s1
InChIKeyPKWUEVWVIVSGNQ-XOBRGWDASA-N
MW377.84 g/mol
LogP4.66
Rot. Bonds5

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

(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one (PubChem CID 58109281) has the molecular formula C20H21ClFNO3 and a molecular weight of 377.84 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
PubChem CID58109281
Molecular FormulaC20H21ClFNO3
Molecular Weight377.84 g/mol
Exact Mass377.12
IUPAC Name(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(Cl)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C20H21ClFNO3/c1-14(15-2-6-17(21)7-3-15)23-12-10-20(11-13-24,26-19(23)25)16-4-8-18(22)9-5-16/h2-9,14,24H,10-13H2,1H3/t14-,20-/m0/s1
InChIKeyPKWUEVWVIVSGNQ-XOBRGWDASA-N
XLogP4.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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
(S)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53473233
(S)-3-((R)-1-(2',4'-difluorobiphenyl-4-yl)ethyl)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53474283
3-[(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
CID 58109370
(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53473036
(6R)-3-[(1R)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53474284
US8592410, Comparator 12
CID 42607221
(S)-3-((S)-1-(2',4'-difluorobiphenyl-4-yl)ethyl)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
CID 59635765

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one (CID 58109281) is (6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one is C[C@@H](c1ccc(Cl)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of (6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one?
The InChIKey is PKWUEVWVIVSGNQ-XOBRGWDASA-N. The full InChI is InChI=1S/C20H21ClFNO3/c1-14(15-2-6-17(21)7-3-15)23-12-10-20(11-13-24,26-19(23)25)16-4-8-18(22)9-5-16/h2-9,14,24H,10-13H2,1H3/t14-,20-/m0/s1.
What are the key properties of (6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one?
(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one has a molecular weight of 377.84 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 58109281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).