(6S)-6-(3,4-difluorophenyl)-3-hydroxy-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one

C14H15F2NO3 — CID 69004939

IUPAC(6S)-6-(3,4-difluorophenyl)-3-hydroxy-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one
SMILESO=C1C(O)OCC2CCC[C@@H](c3ccc(F)c(F)c3)N12
InChIInChI=1S/C14H15F2NO3/c15-10-5-4-8(6-11(10)16)12-3-1-2-9-7-20-14(19)13(18)17(9)12/h4-6,9,12,14,19H,1-3,7H2/t9?,12-,14?/m0/s1
InChIKeyNMXDJHYZQTXHMB-PEUVISTOSA-N
MW283.27 g/mol
LogP1.74
Rot. Bonds1

About (6S)-6-(3,4-difluorophenyl)-3-hydroxy-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one

(6S)-6-(3,4-difluorophenyl)-3-hydroxy-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one (PubChem CID 69004939) has the molecular formula C14H15F2NO3 and a molecular weight of 283.27 g/mol. Its IUPAC name is (6S)-6-(3,4-difluorophenyl)-3-hydroxy-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one.

Molecular Properties

Compound Name(6S)-6-(3,4-difluorophenyl)-3-hydroxy-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one
PubChem CID69004939
Molecular FormulaC14H15F2NO3
Molecular Weight283.27 g/mol
Exact Mass283.10
IUPAC Name(6S)-6-(3,4-difluorophenyl)-3-hydroxy-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one
SMILESO=C1C(O)OCC2CCC[C@@H](c3ccc(F)c(F)c3)N12
InChIInChI=1S/C14H15F2NO3/c15-10-5-4-8(6-11(10)16)12-3-1-2-9-7-20-14(19)13(18)17(9)12/h4-6,9,12,14,19H,1-3,7H2/t9?,12-,14?/m0/s1
InChIKeyNMXDJHYZQTXHMB-PEUVISTOSA-N
XLogP1.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-Difluorophenyl)-5-oxomorpholine-4-carboxylic acid
CID 15550632
4-(4-fluorophenyl)-1-hydroxy-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one
CID 58169612
(3R)-3-(3,5-difluorophenyl)-5-oxomorpholine-4-carboxylic acid
CID 66973512
(1S,6R,9aR)-6-(3,4-difluorophenyl)-1-methyltetrahydro-[1,4]oxazino[3,4-c][1,4]oxazine-3,4-dione
CID 67372582
(1R,6S,9aR)-1-methyl-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-3,4-dione
CID 67373522
(1S,6S,9aR)-1-methyl-6-(3,4,5-trifluorophenyl)-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-3,4-dione
CID 67375436
(6S)-4-[2-(4-fluorophenyl)propan-2-yl]-2-hydroxy-6-methylmorpholin-3-one
CID 68907357
4-[(S)-1-(4-fluorophenyl)ethyl]-2-hydroxy-6,6-dimethylmorpholin-3-one
CID 68907519
(6S)-4-[(4-fluorophenyl)methyl]-2-hydroxy-6-methylmorpholin-3-one
CID 68910687
2-Hydroxy-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one
CID 69003681
(2S)-2-hydroxy-6-methyl-4-[(2,3,4-trifluorophenyl)methyl]morpholin-3-one
CID 69003683
4-[(1S)-1-(4-fluorophenyl)ethyl]-2-hydroxy-6-methylmorpholin-3-one
CID 69004097

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3,4-difluorophenyl)-3-hydroxy-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one?
The IUPAC name of (6S)-6-(3,4-difluorophenyl)-3-hydroxy-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one (CID 69004939) is (6S)-6-(3,4-difluorophenyl)-3-hydroxy-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one.
What is the SMILES notation for (6S)-6-(3,4-difluorophenyl)-3-hydroxy-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one?
The canonical SMILES for (6S)-6-(3,4-difluorophenyl)-3-hydroxy-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one is O=C1C(O)OCC2CCC[C@@H](c3ccc(F)c(F)c3)N12.
What is the InChIKey of (6S)-6-(3,4-difluorophenyl)-3-hydroxy-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one?
The InChIKey is NMXDJHYZQTXHMB-PEUVISTOSA-N. The full InChI is InChI=1S/C14H15F2NO3/c15-10-5-4-8(6-11(10)16)12-3-1-2-9-7-20-14(19)13(18)17(9)12/h4-6,9,12,14,19H,1-3,7H2/t9?,12-,14?/m0/s1.
What are the key properties of (6S)-6-(3,4-difluorophenyl)-3-hydroxy-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one?
(6S)-6-(3,4-difluorophenyl)-3-hydroxy-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one has a molecular weight of 283.27 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3,4-difluorophenyl)-3-hydroxy-1,6,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-4-one is sourced from PubChem (CID 69004939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).