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

C34H35FN4O6 — CID 157141881

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

1-N'-[4-[[5-[3-(dimethylamino)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 157141881) has the molecular formula C34H35FN4O6 and a molecular weight of 614.67 g/mol. Its IUPAC name is 1-N'-[4-[[5-[3-(dimethylamino)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[[5-[3-(dimethylamino)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 157141881
• Molecular Formula: C34H35FN4O6
• Molecular Weight: 614.67 g/mol
• Exact Mass: 614.25
• IUPAC Name: 1-N'-[4-[[5-[3-(dimethylamino)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
• SMILES: Cc1ccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN(C)C)c6c(c45)OCCO6)c(F)c3)CC2)cc1
• InChI: InChI=1S/C34H35FN4O6/c1-21-5-7-22(8-6-21)37-32(40)34(12-13-34)33(41)38-23-9-10-26(24(35)19-23)45-27-11-14-36-25-20-28(42-16-4-15-39(2)3)30-31(29(25)27)44-18-17-43-30/h5-11,14,19-20H,4,12-13,15-18H2,1-3H3,(H,37,40)(H,38,41)
• InChIKey: CFSRWLAZRQJEAD-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 111.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.67
LogP ≤ 5	5.93
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-[[5-[3-(dimethylamino)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[[5-[3-(dimethylamino)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide (CID 157141881) is 1-N'-[4-[[5-[3-(dimethylamino)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N'-[4-[[5-[3-(dimethylamino)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide is Cc1ccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN(C)C)c6c(c45)OCCO6)c(F)c3)CC2)cc1.

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

The InChIKey is CFSRWLAZRQJEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN4O6/c1-21-5-7-22(8-6-21)37-32(40)34(12-13-34)33(41)38-23-9-10-26(24(35)19-23)45-27-11-14-36-25-20-28(42-16-4-15-39(2)3)30-31(29(25)27)44-18-17-43-30/h5-11,14,19-20H,4,12-13,15-18H2,1-3H3,(H,37,40)(H,38,41).

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

1-N'-[4-[[5-[3-(dimethylamino)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 614.67 g/mol, XLogP of 5.93, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[[5-[3-(dimethylamino)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 157141881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).