(3aR,6S,7aS)-6-[4-(3-fluorophenyl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine

C19H21FN2O — CID 46902467

IUPAC(3aR,6S,7aS)-6-[4-(3-fluorophenyl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine
SMILESCN1OC[C@@H]2CN[C@H](c3ccc(-c4cccc(F)c4)cc3)C[C@@H]21
InChIInChI=1S/C19H21FN2O/c1-22-19-10-18(21-11-16(19)12-23-22)14-7-5-13(6-8-14)15-3-2-4-17(20)9-15/h2-9,16,18-19,21H,10-12H2,1H3/t16-,18-,19-/m0/s1
InChIKeyLXDALSFDOIMLHC-WDSOQIARSA-N
MW312.39 g/mol
LogP3.39
Rot. Bonds2

About (3aR,6S,7aS)-6-[4-(3-fluorophenyl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine

(3aR,6S,7aS)-6-[4-(3-fluorophenyl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine (PubChem CID 46902467) has the molecular formula C19H21FN2O and a molecular weight of 312.39 g/mol. Its IUPAC name is (3aR,6S,7aS)-6-[4-(3-fluorophenyl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine.

Molecular Properties

Compound Name(3aR,6S,7aS)-6-[4-(3-fluorophenyl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine
PubChem CID46902467
Molecular FormulaC19H21FN2O
Molecular Weight312.39 g/mol
Exact Mass312.16
IUPAC Name(3aR,6S,7aS)-6-[4-(3-fluorophenyl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine
SMILESCN1OC[C@@H]2CN[C@H](c3ccc(-c4cccc(F)c4)cc3)C[C@@H]21
InChIInChI=1S/C19H21FN2O/c1-22-19-10-18(21-11-16(19)12-23-22)14-7-5-13(6-8-14)15-3-2-4-17(20)9-15/h2-9,16,18-19,21H,10-12H2,1H3/t16-,18-,19-/m0/s1
InChIKeyLXDALSFDOIMLHC-WDSOQIARSA-N
XLogP3.39
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6S,7aS)-6-[4-(3-fluorophenyl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aS)-6-[4-(3-fluorophenyl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine?
The IUPAC name of (3aR,6S,7aS)-6-[4-(3-fluorophenyl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine (CID 46902467) is (3aR,6S,7aS)-6-[4-(3-fluorophenyl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine.
What is the SMILES notation for (3aR,6S,7aS)-6-[4-(3-fluorophenyl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine?
The canonical SMILES for (3aR,6S,7aS)-6-[4-(3-fluorophenyl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine is CN1OC[C@@H]2CN[C@H](c3ccc(-c4cccc(F)c4)cc3)C[C@@H]21.
What is the InChIKey of (3aR,6S,7aS)-6-[4-(3-fluorophenyl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine?
The InChIKey is LXDALSFDOIMLHC-WDSOQIARSA-N. The full InChI is InChI=1S/C19H21FN2O/c1-22-19-10-18(21-11-16(19)12-23-22)14-7-5-13(6-8-14)15-3-2-4-17(20)9-15/h2-9,16,18-19,21H,10-12H2,1H3/t16-,18-,19-/m0/s1.
What are the key properties of (3aR,6S,7aS)-6-[4-(3-fluorophenyl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine?
(3aR,6S,7aS)-6-[4-(3-fluorophenyl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine has a molecular weight of 312.39 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aS)-6-[4-(3-fluorophenyl)phenyl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,2]oxazolo[4,3-c]pyridine is sourced from PubChem (CID 46902467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).