1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C28H23F2N3O5 — CID 44565117

IUPAC1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OC
InChIInChI=1S/C28H23F2N3O5/c1-36-24-14-19-21(15-25(24)37-2)31-12-9-22(19)38-23-8-7-18(13-20(23)30)33-27(35)28(10-11-28)26(34)32-17-5-3-16(29)4-6-17/h3-9,12-15H,10-11H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyCKRJSIFFXMHDSE-UHFFFAOYSA-N
MW519.50 g/mol
LogP5.68
Rot. Bonds8

About 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 44565117) has the molecular formula C28H23F2N3O5 and a molecular weight of 519.50 g/mol. Its IUPAC name is 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID44565117
Molecular FormulaC28H23F2N3O5
Molecular Weight519.50 g/mol
Exact Mass519.16
IUPAC Name1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OC
InChIInChI=1S/C28H23F2N3O5/c1-36-24-14-19-21(15-25(24)37-2)31-12-9-22(19)38-23-8-7-18(13-20(23)30)33-27(35)28(10-11-28)26(34)32-17-5-3-16(29)4-6-17/h3-9,12-15H,10-11H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyCKRJSIFFXMHDSE-UHFFFAOYSA-N
XLogP5.68
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 44565117) is 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OC.
What is the InChIKey of 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is CKRJSIFFXMHDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N3O5/c1-36-24-14-19-21(15-25(24)37-2)31-12-9-22(19)38-23-8-7-18(13-20(23)30)33-27(35)28(10-11-28)26(34)32-17-5-3-16(29)4-6-17/h3-9,12-15H,10-11H2,1-2H3,(H,32,34)(H,33,35).
What are the key properties of 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 519.50 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 44565117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).