1-N'-[3-fluoro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C36H37F2N5O6 — CID 155384924

About 1-N'-[3-fluoro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 155384924) has the molecular formula C36H37F2N5O6 and a molecular weight of 673.72 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 155384924
• Molecular Formula: C36H37F2N5O6
• Molecular Weight: 673.72 g/mol
• Exact Mass: 673.27
• IUPAC Name: 1-N'-[3-fluoro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CN1CCN(CCCOc2cc3nccc(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4F)c3c3c2OCCO3)CC1
• InChI: InChI=1S/C36H37F2N5O6/c1-41-14-16-42(17-15-41)13-2-18-46-30-22-27-31(33-32(30)47-19-20-48-33)29(9-12-40-27)49-28-8-7-25(21-26(28)38)43(24-5-3-23(37)4-6-24)35(45)36(10-11-36)34(39)44/h3-9,12,21-22H,2,10-11,13-20H2,1H3,(H2,39,44)
• InChIKey: MGRHJOKHTCXEEP-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 119.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.72
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 155384924) is 1-N'-[3-fluoro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CN1CCN(CCCOc2cc3nccc(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4F)c3c3c2OCCO3)CC1.

What is the InChIKey of 1-N'-[3-fluoro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is MGRHJOKHTCXEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F2N5O6/c1-41-14-16-42(17-15-41)13-2-18-46-30-22-27-31(33-32(30)47-19-20-48-33)29(9-12-40-27)49-28-8-7-25(21-26(28)38)43(24-5-3-23(37)4-6-24)35(45)36(10-11-36)34(39)44/h3-9,12,21-22H,2,10-11,13-20H2,1H3,(H2,39,44).

What are the key properties of 1-N'-[3-fluoro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 673.72 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 155384924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).