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

C35H34F2N4O6 — CID 139408347

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

1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[[5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 139408347) has the molecular formula C35H34F2N4O6 and a molecular weight of 644.68 g/mol. Its IUPAC name is 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[[5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[[5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 139408347
• Molecular Formula: C35H34F2N4O6
• Molecular Weight: 644.68 g/mol
• Exact Mass: 644.24
• IUPAC Name: 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[[5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
• SMILES: O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCCC5)c5c(c34)OCCO5)c(F)c2)CC1
• InChI: InChI=1S/C35H34F2N4O6/c36-22-4-6-23(7-5-22)39-33(42)35(11-12-35)34(43)40-24-8-9-27(25(37)20-24)47-28-10-13-38-26-21-29(31-32(30(26)28)46-19-18-45-31)44-17-3-16-41-14-1-2-15-41/h4-10,13,20-21H,1-3,11-12,14-19H2,(H,39,42)(H,40,43)
• InChIKey: CFBQMBSFRIEVEA-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 111.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.68
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[[5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide (CID 139408347) is 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[[5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[[5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide is O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCCC5)c5c(c34)OCCO5)c(F)c2)CC1.

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

The InChIKey is CFBQMBSFRIEVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N4O6/c36-22-4-6-23(7-5-22)39-33(42)35(11-12-35)34(43)40-24-8-9-27(25(37)20-24)47-28-10-13-38-26-21-29(31-32(30(26)28)46-19-18-45-31)44-17-3-16-41-14-1-2-15-41/h4-10,13,20-21H,1-3,11-12,14-19H2,(H,39,42)(H,40,43).

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

1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[[5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 644.68 g/mol, XLogP of 6.30, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(4-fluorophenyl)-1-N'-[3-fluoro-4-[[5-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139408347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).