(4S,9aR)-4-(3,4,5-trifluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one

C14H14F3NO2 — CID 42636953

IUPAC(4S,9aR)-4-(3,4,5-trifluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one
SMILESO=C1CCC[C@@H]2COC[C@H](c3cc(F)c(F)c(F)c3)N12
InChIInChI=1S/C14H14F3NO2/c15-10-4-8(5-11(16)14(10)17)12-7-20-6-9-2-1-3-13(19)18(9)12/h4-5,9,12H,1-3,6-7H2/t9-,12-/m1/s1
InChIKeyOAOYQXITIDWHKG-BXKDBHETSA-N
MW285.26 g/mol
LogP2.56
Rot. Bonds1

About (4S,9aR)-4-(3,4,5-trifluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one

(4S,9aR)-4-(3,4,5-trifluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one (PubChem CID 42636953) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is (4S,9aR)-4-(3,4,5-trifluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one.

Molecular Properties

Compound Name(4S,9aR)-4-(3,4,5-trifluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one
PubChem CID42636953
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name(4S,9aR)-4-(3,4,5-trifluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one
SMILESO=C1CCC[C@@H]2COC[C@H](c3cc(F)c(F)c(F)c3)N12
InChIInChI=1S/C14H14F3NO2/c15-10-4-8(5-11(16)14(10)17)12-7-20-6-9-2-1-3-13(19)18(9)12/h4-5,9,12H,1-3,6-7H2/t9-,12-/m1/s1
InChIKeyOAOYQXITIDWHKG-BXKDBHETSA-N
XLogP2.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (4S,9aR)-4-(3,4,5-trifluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-4-(3,4,5-trifluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one?
The IUPAC name of (4S,9aR)-4-(3,4,5-trifluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one (CID 42636953) is (4S,9aR)-4-(3,4,5-trifluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one.
What is the SMILES notation for (4S,9aR)-4-(3,4,5-trifluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one?
The canonical SMILES for (4S,9aR)-4-(3,4,5-trifluorophenyl)-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](c3cc(F)c(F)c(F)c3)N12.
What is the InChIKey of (4S,9aR)-4-(3,4,5-trifluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one?
The InChIKey is OAOYQXITIDWHKG-BXKDBHETSA-N. The full InChI is InChI=1S/C14H14F3NO2/c15-10-4-8(5-11(16)14(10)17)12-7-20-6-9-2-1-3-13(19)18(9)12/h4-5,9,12H,1-3,6-7H2/t9-,12-/m1/s1.
What are the key properties of (4S,9aR)-4-(3,4,5-trifluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one?
(4S,9aR)-4-(3,4,5-trifluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one has a molecular weight of 285.26 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-4-(3,4,5-trifluorophenyl)-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one is sourced from PubChem (CID 42636953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).