(8R)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine;(8S)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine

C46H42F2N12O4 — CID 157157067

About (8R)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine;(8S)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine

(8R)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine;(8S)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine (PubChem CID 157157067) has the molecular formula C46H42F2N12O4 and a molecular weight of 864.92 g/mol. Its IUPAC name is (8R)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine;(8S)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine.

Molecular Properties

• Compound Name: (8R)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine;(8S)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
• PubChem CID: 157157067
• Molecular Formula: C46H42F2N12O4
• Molecular Weight: 864.92 g/mol
• Exact Mass: 864.34
• IUPAC Name: (8R)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine;(8S)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
• SMILES: COc1cc(/C=C/c2nc3n(n2)CCO[C@@H]3c2ccc(F)cc2)cnc1-n1cnc(C)c1.COc1cc(/C=C/c2nc3n(n2)CCO[C@H]3c2ccc(F)cc2)cnc1-n1cnc(C)c1
• InChI: InChI=1S/2C23H21FN6O2/c2*1-15-13-29(14-26-15)22-19(31-2)11-16(12-25-22)3-8-20-27-23-21(32-10-9-30(23)28-20)17-4-6-18(24)7-5-17/h2*3-8,11-14,21H,9-10H2,1-2H3/b2*8-3+/t2*21-/m10/s1
• InChIKey: ALXYGCFEBNNROA-LTCKDYJASA-N
• XLogP: 7.21
• TPSA: 159.76 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.92
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine;(8S)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?

The IUPAC name of (8R)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine;(8S)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine (CID 157157067) is (8R)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine;(8S)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine.

What is the SMILES notation for (8R)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine;(8S)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?

The canonical SMILES for (8R)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine;(8S)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine is COc1cc(/C=C/c2nc3n(n2)CCO[C@@H]3c2ccc(F)cc2)cnc1-n1cnc(C)c1.COc1cc(/C=C/c2nc3n(n2)CCO[C@H]3c2ccc(F)cc2)cnc1-n1cnc(C)c1.

What is the InChIKey of (8R)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine;(8S)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?

The InChIKey is ALXYGCFEBNNROA-LTCKDYJASA-N. The full InChI is InChI=1S/2C23H21FN6O2/c2*1-15-13-29(14-26-15)22-19(31-2)11-16(12-25-22)3-8-20-27-23-21(32-10-9-30(23)28-20)17-4-6-18(24)7-5-17/h2*3-8,11-14,21H,9-10H2,1-2H3/b2*8-3+/t2*21-/m10/s1.

What are the key properties of (8R)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine;(8S)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?

(8R)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine;(8S)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine has a molecular weight of 864.92 g/mol, XLogP of 7.21, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine;(8S)-8-(4-fluorophenyl)-2-[(E)-2-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]ethenyl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 157157067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).