1-[1-[2-(3,4-difluorophenyl)acetyl]cyclopropyl]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]quinolin-4-yl]oxyphenyl]ethanone

C37H38F3N2O6+ — CID 158701982

About 1-[1-[2-(3,4-difluorophenyl)acetyl]cyclopropyl]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]quinolin-4-yl]oxyphenyl]ethanone

1-[1-[2-(3,4-difluorophenyl)acetyl]cyclopropyl]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]quinolin-4-yl]oxyphenyl]ethanone (PubChem CID 158701982) has the molecular formula C37H38F3N2O6+ and a molecular weight of 663.71 g/mol. Its IUPAC name is 1-[1-[2-(3,4-difluorophenyl)acetyl]cyclopropyl]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]quinolin-4-yl]oxyphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[2-(3,4-difluorophenyl)acetyl]cyclopropyl]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]quinolin-4-yl]oxyphenyl]ethanone
• PubChem CID: 158701982
• Molecular Formula: C37H38F3N2O6+
• Molecular Weight: 663.71 g/mol
• Exact Mass: 663.27
• IUPAC Name: 1-[1-[2-(3,4-difluorophenyl)acetyl]cyclopropyl]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]quinolin-4-yl]oxyphenyl]ethanone
• SMILES: COc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)c(F)c5)CC4)cc3F)ccnc2cc1OCCC[N+]1(C)CCOCC1
• InChI: InChI=1S/C37H38F3N2O6/c1-42(13-16-46-17-14-42)12-3-15-47-34-23-30-26(22-33(34)45-2)31(8-11-41-30)48-32-7-5-25(19-29(32)40)21-36(44)37(9-10-37)35(43)20-24-4-6-27(38)28(39)18-24/h4-8,11,18-19,22-23H,3,9-10,12-17,20-21H2,1-2H3/q+1
• InChIKey: UCZZRTNWEZUDQV-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 83.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.71
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3,4-difluorophenyl)acetyl]cyclopropyl]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]quinolin-4-yl]oxyphenyl]ethanone?

The IUPAC name of 1-[1-[2-(3,4-difluorophenyl)acetyl]cyclopropyl]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]quinolin-4-yl]oxyphenyl]ethanone (CID 158701982) is 1-[1-[2-(3,4-difluorophenyl)acetyl]cyclopropyl]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]quinolin-4-yl]oxyphenyl]ethanone.

What is the SMILES notation for 1-[1-[2-(3,4-difluorophenyl)acetyl]cyclopropyl]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]quinolin-4-yl]oxyphenyl]ethanone?

The canonical SMILES for 1-[1-[2-(3,4-difluorophenyl)acetyl]cyclopropyl]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]quinolin-4-yl]oxyphenyl]ethanone is COc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)c(F)c5)CC4)cc3F)ccnc2cc1OCCC[N+]1(C)CCOCC1.

What is the InChIKey of 1-[1-[2-(3,4-difluorophenyl)acetyl]cyclopropyl]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]quinolin-4-yl]oxyphenyl]ethanone?

The InChIKey is UCZZRTNWEZUDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F3N2O6/c1-42(13-16-46-17-14-42)12-3-15-47-34-23-30-26(22-33(34)45-2)31(8-11-41-30)48-32-7-5-25(19-29(32)40)21-36(44)37(9-10-37)35(43)20-24-4-6-27(38)28(39)18-24/h4-8,11,18-19,22-23H,3,9-10,12-17,20-21H2,1-2H3/q+1.

What are the key properties of 1-[1-[2-(3,4-difluorophenyl)acetyl]cyclopropyl]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]quinolin-4-yl]oxyphenyl]ethanone?

1-[1-[2-(3,4-difluorophenyl)acetyl]cyclopropyl]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]quinolin-4-yl]oxyphenyl]ethanone has a molecular weight of 663.71 g/mol, XLogP of 6.40, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(3,4-difluorophenyl)acetyl]cyclopropyl]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylmorpholin-4-ium-4-yl)propoxy]quinolin-4-yl]oxyphenyl]ethanone is sourced from PubChem (CID 158701982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).