(4R,9aS)-4-(4-fluorophenyl)-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylidene-1,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one

C26H26FN3O3 — CID 69075186

About (4R,9aS)-4-(4-fluorophenyl)-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylidene-1,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one

(4R,9aS)-4-(4-fluorophenyl)-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylidene-1,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one (PubChem CID 69075186) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is (4R,9aS)-4-(4-fluorophenyl)-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylidene-1,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one.

Molecular Properties

• Compound Name: (4R,9aS)-4-(4-fluorophenyl)-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylidene-1,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one
• PubChem CID: 69075186
• Molecular Formula: C26H26FN3O3
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.20
• IUPAC Name: (4R,9aS)-4-(4-fluorophenyl)-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylidene-1,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one
• SMILES: C=C1OC(c2ccc(-n3cnc(C)c3)c(OC)c2)[C@@H]2CCCC(=O)N2[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C26H26FN3O3/c1-16-14-29(15-28-16)21-12-9-19(13-23(21)32-3)26-22-5-4-6-24(31)30(22)25(17(2)33-26)18-7-10-20(27)11-8-18/h7-15,22,25-26H,2,4-6H2,1,3H3/t22-,25-,26?/m0/s1
• InChIKey: HXUMYZZBXOWUPN-UQVBRKOYSA-N
• XLogP: 5.04
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R,9aS)-4-(4-fluorophenyl)-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylidene-1,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one?

The IUPAC name of (4R,9aS)-4-(4-fluorophenyl)-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylidene-1,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one (CID 69075186) is (4R,9aS)-4-(4-fluorophenyl)-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylidene-1,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one.

What is the SMILES notation for (4R,9aS)-4-(4-fluorophenyl)-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylidene-1,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one?

The canonical SMILES for (4R,9aS)-4-(4-fluorophenyl)-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylidene-1,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one is C=C1OC(c2ccc(-n3cnc(C)c3)c(OC)c2)[C@@H]2CCCC(=O)N2[C@@H]1c1ccc(F)cc1.

What is the InChIKey of (4R,9aS)-4-(4-fluorophenyl)-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylidene-1,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one?

The InChIKey is HXUMYZZBXOWUPN-UQVBRKOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-16-14-29(15-28-16)21-12-9-19(13-23(21)32-3)26-22-5-4-6-24(31)30(22)25(17(2)33-26)18-7-10-20(27)11-8-18/h7-15,22,25-26H,2,4-6H2,1,3H3/t22-,25-,26?/m0/s1.

What are the key properties of (4R,9aS)-4-(4-fluorophenyl)-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylidene-1,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one?

(4R,9aS)-4-(4-fluorophenyl)-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylidene-1,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one has a molecular weight of 447.51 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,9aS)-4-(4-fluorophenyl)-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3-methylidene-1,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazin-6-one is sourced from PubChem (CID 69075186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).