(4R,9aS)-4-(3,4-difluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one

C14H15F2NO2 — CID 67464190

IUPAC(4R,9aS)-4-(3,4-difluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one
SMILESO=C1CCC[C@H]2COC[C@@H](c3ccc(F)c(F)c3)N12
InChIInChI=1S/C14H15F2NO2/c15-11-5-4-9(6-12(11)16)13-8-19-7-10-2-1-3-14(18)17(10)13/h4-6,10,13H,1-3,7-8H2/t10-,13-/m0/s1
InChIKeyYCUNPJRTXNUUTG-GWCFXTLKSA-N
MW267.27 g/mol
LogP2.42
Rot. Bonds1

About (4R,9aS)-4-(3,4-difluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one

(4R,9aS)-4-(3,4-difluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one (PubChem CID 67464190) has the molecular formula C14H15F2NO2 and a molecular weight of 267.27 g/mol. Its IUPAC name is (4R,9aS)-4-(3,4-difluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one.

Molecular Properties

Compound Name(4R,9aS)-4-(3,4-difluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one
PubChem CID67464190
Molecular FormulaC14H15F2NO2
Molecular Weight267.27 g/mol
Exact Mass267.11
IUPAC Name(4R,9aS)-4-(3,4-difluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one
SMILESO=C1CCC[C@H]2COC[C@@H](c3ccc(F)c(F)c3)N12
InChIInChI=1S/C14H15F2NO2/c15-11-5-4-9(6-12(11)16)13-8-19-7-10-2-1-3-14(18)17(10)13/h4-6,10,13H,1-3,7-8H2/t10-,13-/m0/s1
InChIKeyYCUNPJRTXNUUTG-GWCFXTLKSA-N
XLogP2.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,9aS)-4-(3,4-difluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one?
The IUPAC name of (4R,9aS)-4-(3,4-difluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one (CID 67464190) is (4R,9aS)-4-(3,4-difluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one.
What is the SMILES notation for (4R,9aS)-4-(3,4-difluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one?
The canonical SMILES for (4R,9aS)-4-(3,4-difluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one is O=C1CCC[C@H]2COC[C@@H](c3ccc(F)c(F)c3)N12.
What is the InChIKey of (4R,9aS)-4-(3,4-difluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one?
The InChIKey is YCUNPJRTXNUUTG-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H15F2NO2/c15-11-5-4-9(6-12(11)16)13-8-19-7-10-2-1-3-14(18)17(10)13/h4-6,10,13H,1-3,7-8H2/t10-,13-/m0/s1.
What are the key properties of (4R,9aS)-4-(3,4-difluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one?
(4R,9aS)-4-(3,4-difluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one has a molecular weight of 267.27 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9aS)-4-(3,4-difluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one is sourced from PubChem (CID 67464190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).