1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide

C28H24FN3O6 — CID 86269463

IUPAC1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5O)CC4)cc3)c2cc1OC
InChIInChI=1S/C28H24FN3O6/c1-36-24-14-19-21(15-25(24)37-2)30-12-9-23(19)38-18-6-4-17(5-7-18)31-26(34)28(10-11-28)27(35)32-20-8-3-16(29)13-22(20)33/h3-9,12-15,33H,10-11H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyIMBCTWUTGHKFAD-UHFFFAOYSA-N
MW517.51 g/mol
LogP5.25
Rot. Bonds8

About 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 86269463) has the molecular formula C28H24FN3O6 and a molecular weight of 517.51 g/mol. Its IUPAC name is 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide
PubChem CID86269463
Molecular FormulaC28H24FN3O6
Molecular Weight517.51 g/mol
Exact Mass517.16
IUPAC Name1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5O)CC4)cc3)c2cc1OC
InChIInChI=1S/C28H24FN3O6/c1-36-24-14-19-21(15-25(24)37-2)30-12-9-23(19)38-18-6-4-17(5-7-18)31-26(34)28(10-11-28)27(35)32-20-8-3-16(29)13-22(20)33/h3-9,12-15,33H,10-11H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyIMBCTWUTGHKFAD-UHFFFAOYSA-N
XLogP5.25
TPSA119.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide with MolForge

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Related Compounds

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Ningetinib
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3-{4-[(6,7-Dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-1-(2-phenylacetyl)thiourea
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N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-5-methyl-3-oxo-2-phenyl-1-propyl-2,3-dihydro-1H-pyrazole-4-carboxamide
CID 11963059
N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
CID 24901691
N-{3-Fluoro-4-[(7-Methoxyquinolin-4-Yl)oxy]phenyl}-1-[(2r)-2-Hydroxypropyl]-5-Methyl-3-Oxo-2-Phenyl-2,3-Dihydro-1h-Pyrazole-4-Carboxamide
CID 24901693
Ki-23057
CID 9850161
N-{4-[(6,7-Dimethoxyquinolin-4-Yl)oxy]-3-Fluorophenyl}-1,5-Dimethyl-3-Oxo-2-Phenyl-2,3-Dihydro-1h-Pyrazole-4-Carboxamide
CID 56604907
2-Benzyl-5-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-3,4-dihydropyrimidin-4-one
CID 11857874

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide (CID 86269463) is 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5O)CC4)cc3)c2cc1OC.
What is the InChIKey of 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is IMBCTWUTGHKFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O6/c1-36-24-14-19-21(15-25(24)37-2)30-12-9-23(19)38-18-6-4-17(5-7-18)31-26(34)28(10-11-28)27(35)32-20-8-3-16(29)13-22(20)33/h3-9,12-15,33H,10-11H2,1-2H3,(H,31,34)(H,32,35).
What are the key properties of 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide?
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 517.51 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 86269463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).