1-N'-(4-fluoro-3-methylphenyl)-1-N-[4-(6-hydroxy-7-methoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide

C28H24FN3O5 — CID 138463596

IUPAC1-N'-(4-fluoro-3-methylphenyl)-1-N-[4-(6-hydroxy-7-methoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)c(C)c5)CC4)cc3)c2cc1O
InChIInChI=1S/C28H24FN3O5/c1-16-13-18(5-8-21(16)29)32-27(35)28(10-11-28)26(34)31-17-3-6-19(7-4-17)37-24-9-12-30-22-15-25(36-2)23(33)14-20(22)24/h3-9,12-15,33H,10-11H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyGZXZWYNVGFKYQL-UHFFFAOYSA-N
MW501.51 g/mol
LogP5.55
Rot. Bonds7

About 1-N'-(4-fluoro-3-methylphenyl)-1-N-[4-(6-hydroxy-7-methoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluoro-3-methylphenyl)-1-N-[4-(6-hydroxy-7-methoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 138463596) has the molecular formula C28H24FN3O5 and a molecular weight of 501.51 g/mol. Its IUPAC name is 1-N'-(4-fluoro-3-methylphenyl)-1-N-[4-(6-hydroxy-7-methoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(4-fluoro-3-methylphenyl)-1-N-[4-(6-hydroxy-7-methoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide
PubChem CID138463596
Molecular FormulaC28H24FN3O5
Molecular Weight501.51 g/mol
Exact Mass501.17
IUPAC Name1-N'-(4-fluoro-3-methylphenyl)-1-N-[4-(6-hydroxy-7-methoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)c(C)c5)CC4)cc3)c2cc1O
InChIInChI=1S/C28H24FN3O5/c1-16-13-18(5-8-21(16)29)32-27(35)28(10-11-28)26(34)31-17-3-6-19(7-4-17)37-24-9-12-30-22-15-25(36-2)23(33)14-20(22)24/h3-9,12-15,33H,10-11H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyGZXZWYNVGFKYQL-UHFFFAOYSA-N
XLogP5.55
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;phosphoric acid
CID 122573028
1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluoro-3-hydroxyphenyl)cyclopropane-1,1-dicarboxamide
CID 90435587
1-N'-(4-fluorophenyl)-1-N-[4-[7-methoxy-6-(5-methylfuran-2-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 139350655
methyl N-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl]carbamate
CID 139350519
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate
CID 142610293
1-[[4-(7-methoxy-6-methylsulfonyloxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 126727714
methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate
CID 139350474
1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclopropane-1,1-dicarboxamide
CID 166813911
bis(1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide);(2S)-2-hydroxybutanedioic acid
CID 86566815
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] 2,2,4-trimethylpiperazine-1-carboxylate
CID 142610239
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] 2,2-dimethylpiperazine-1-carboxylate
CID 142610263
methyl 3-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate
CID 146332238

Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-fluoro-3-methylphenyl)-1-N-[4-(6-hydroxy-7-methoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-fluoro-3-methylphenyl)-1-N-[4-(6-hydroxy-7-methoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 138463596) is 1-N'-(4-fluoro-3-methylphenyl)-1-N-[4-(6-hydroxy-7-methoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-fluoro-3-methylphenyl)-1-N-[4-(6-hydroxy-7-methoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-fluoro-3-methylphenyl)-1-N-[4-(6-hydroxy-7-methoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)c(C)c5)CC4)cc3)c2cc1O.
What is the InChIKey of 1-N'-(4-fluoro-3-methylphenyl)-1-N-[4-(6-hydroxy-7-methoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is GZXZWYNVGFKYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O5/c1-16-13-18(5-8-21(16)29)32-27(35)28(10-11-28)26(34)31-17-3-6-19(7-4-17)37-24-9-12-30-22-15-25(36-2)23(33)14-20(22)24/h3-9,12-15,33H,10-11H2,1-2H3,(H,31,34)(H,32,35).
What are the key properties of 1-N'-(4-fluoro-3-methylphenyl)-1-N-[4-(6-hydroxy-7-methoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide?
1-N'-(4-fluoro-3-methylphenyl)-1-N-[4-(6-hydroxy-7-methoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 501.51 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-fluoro-3-methylphenyl)-1-N-[4-(6-hydroxy-7-methoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 138463596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).