1-[2-fluoro-4-[7-methoxy-6-[2-(1,4-oxazepan-4-yl)ethoxy]quinoxalin-2-yl]phenyl]propan-2-ol;1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]-1-(trifluoromethyl)cyclopropane

C35H43F4N3O5 — CID 144800867

About 1-[2-fluoro-4-[7-methoxy-6-[2-(1,4-oxazepan-4-yl)ethoxy]quinoxalin-2-yl]phenyl]propan-2-ol;1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]-1-(trifluoromethyl)cyclopropane

1-[2-fluoro-4-[7-methoxy-6-[2-(1,4-oxazepan-4-yl)ethoxy]quinoxalin-2-yl]phenyl]propan-2-ol;1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]-1-(trifluoromethyl)cyclopropane (PubChem CID 144800867) has the molecular formula C35H43F4N3O5 and a molecular weight of 661.74 g/mol. Its IUPAC name is 1-[2-fluoro-4-[7-methoxy-6-[2-(1,4-oxazepan-4-yl)ethoxy]quinoxalin-2-yl]phenyl]propan-2-ol;1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]-1-(trifluoromethyl)cyclopropane.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[7-methoxy-6-[2-(1,4-oxazepan-4-yl)ethoxy]quinoxalin-2-yl]phenyl]propan-2-ol;1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]-1-(trifluoromethyl)cyclopropane
• PubChem CID: 144800867
• Molecular Formula: C35H43F4N3O5
• Molecular Weight: 661.74 g/mol
• Exact Mass: 661.31
• IUPAC Name: 1-[2-fluoro-4-[7-methoxy-6-[2-(1,4-oxazepan-4-yl)ethoxy]quinoxalin-2-yl]phenyl]propan-2-ol;1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]-1-(trifluoromethyl)cyclopropane
• SMILES: C=C(C)/C=C(\OC)C1(C(F)(F)F)CC1.COc1cc2nc(-c3ccc(CC(C)O)c(F)c3)cnc2cc1OCCN1CCCOCC1
• InChI: InChI=1S/C25H30FN3O4.C10H13F3O/c1-17(30)12-18-4-5-19(13-20(18)26)23-16-27-21-14-25(24(31-2)15-22(21)28-23)33-11-8-29-6-3-9-32-10-7-29;1-7(2)6-8(14-3)9(4-5-9)10(11,12)13/h4-5,13-17,30H,3,6-12H2,1-2H3;6H,1,4-5H2,2-3H3/b;8-6-
• InChIKey: RXNHZVXWIIRKJH-SEUOEIGTSA-N
• XLogP: 6.90
• TPSA: 86.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.74
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[7-methoxy-6-[2-(1,4-oxazepan-4-yl)ethoxy]quinoxalin-2-yl]phenyl]propan-2-ol;1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]-1-(trifluoromethyl)cyclopropane?

The IUPAC name of 1-[2-fluoro-4-[7-methoxy-6-[2-(1,4-oxazepan-4-yl)ethoxy]quinoxalin-2-yl]phenyl]propan-2-ol;1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]-1-(trifluoromethyl)cyclopropane (CID 144800867) is 1-[2-fluoro-4-[7-methoxy-6-[2-(1,4-oxazepan-4-yl)ethoxy]quinoxalin-2-yl]phenyl]propan-2-ol;1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]-1-(trifluoromethyl)cyclopropane.

What is the SMILES notation for 1-[2-fluoro-4-[7-methoxy-6-[2-(1,4-oxazepan-4-yl)ethoxy]quinoxalin-2-yl]phenyl]propan-2-ol;1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]-1-(trifluoromethyl)cyclopropane?

The canonical SMILES for 1-[2-fluoro-4-[7-methoxy-6-[2-(1,4-oxazepan-4-yl)ethoxy]quinoxalin-2-yl]phenyl]propan-2-ol;1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]-1-(trifluoromethyl)cyclopropane is C=C(C)/C=C(\OC)C1(C(F)(F)F)CC1.COc1cc2nc(-c3ccc(CC(C)O)c(F)c3)cnc2cc1OCCN1CCCOCC1.

What is the InChIKey of 1-[2-fluoro-4-[7-methoxy-6-[2-(1,4-oxazepan-4-yl)ethoxy]quinoxalin-2-yl]phenyl]propan-2-ol;1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]-1-(trifluoromethyl)cyclopropane?

The InChIKey is RXNHZVXWIIRKJH-SEUOEIGTSA-N. The full InChI is InChI=1S/C25H30FN3O4.C10H13F3O/c1-17(30)12-18-4-5-19(13-20(18)26)23-16-27-21-14-25(24(31-2)15-22(21)28-23)33-11-8-29-6-3-9-32-10-7-29;1-7(2)6-8(14-3)9(4-5-9)10(11,12)13/h4-5,13-17,30H,3,6-12H2,1-2H3;6H,1,4-5H2,2-3H3/b;8-6-.

What are the key properties of 1-[2-fluoro-4-[7-methoxy-6-[2-(1,4-oxazepan-4-yl)ethoxy]quinoxalin-2-yl]phenyl]propan-2-ol;1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]-1-(trifluoromethyl)cyclopropane?

1-[2-fluoro-4-[7-methoxy-6-[2-(1,4-oxazepan-4-yl)ethoxy]quinoxalin-2-yl]phenyl]propan-2-ol;1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]-1-(trifluoromethyl)cyclopropane has a molecular weight of 661.74 g/mol, XLogP of 6.90, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[7-methoxy-6-[2-(1,4-oxazepan-4-yl)ethoxy]quinoxalin-2-yl]phenyl]propan-2-ol;1-[(1Z)-1-methoxy-3-methylbuta-1,3-dienyl]-1-(trifluoromethyl)cyclopropane is sourced from PubChem (CID 144800867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).