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

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

1-N'-[4-[[5-[3-[cyclobutyl(methyl)amino]propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 139408359) has the molecular formula C36H36F2N4O6 and a molecular weight of 658.70 g/mol. Its IUPAC name is 1-N'-[4-[[5-[3-[cyclobutyl(methyl)amino]propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name	1-N'-[4-[[5-[3-[cyclobutyl(methyl)amino]propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID	139408359
Molecular Formula	C36H36F2N4O6
Molecular Weight	658.70 g/mol
Exact Mass	658.26
IUPAC Name	1-N'-[4-[[5-[3-[cyclobutyl(methyl)amino]propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILES	CN(CCCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2c2c1OCCO2)C1CCC1
InChI	InChI=1S/C36H36F2N4O6/c1-42(25-4-2-5-25)16-3-17-45-30-21-27-31(33-32(30)46-18-19-47-33)29(12-15-39-27)48-28-11-10-24(20-26(28)38)41-35(44)36(13-14-36)34(43)40-23-8-6-22(37)7-9-23/h6-12,15,20-21,25H,2-5,13-14,16-19H2,1H3,(H,40,43)(H,41,44)
InChIKey	PYRBQKFGWSCVBF-UHFFFAOYSA-N
XLogP	6.69
TPSA	111.25 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.70
LogP ≤ 5	6.69
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-N'-[4-[[5-[3-[cyclobutyl(methyl)amino]propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 139408359) is 1-N'-[4-[[5-[3-[cyclobutyl(methyl)amino]propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N'-[4-[[5-[3-[cyclobutyl(methyl)amino]propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CN(CCCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2c2c1OCCO2)C1CCC1.

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

The InChIKey is PYRBQKFGWSCVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N4O6/c1-42(25-4-2-5-25)16-3-17-45-30-21-27-31(33-32(30)46-18-19-47-33)29(12-15-39-27)48-28-11-10-24(20-26(28)38)41-35(44)36(13-14-36)34(43)40-23-8-6-22(37)7-9-23/h6-12,15,20-21,25H,2-5,13-14,16-19H2,1H3,(H,40,43)(H,41,44).

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

1-N'-[4-[[5-[3-[cyclobutyl(methyl)amino]propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 658.70 g/mol, XLogP of 6.69, 12 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-[cyclobutyl(methyl)amino]propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139408359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).