1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclopropane-1,1-dicarboxamide

C29H28FN3O5 — CID 166813911

IUPAC1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)NC5=CC=C(F)C(C)C5)CC4)cc3)c2cc1OC
InChIInChI=1S/C29H28FN3O5/c1-17-14-19(6-9-22(17)30)33-28(35)29(11-12-29)27(34)32-18-4-7-20(8-5-18)38-24-10-13-31-23-16-26(37-3)25(36-2)15-21(23)24/h4-10,13,15-17H,11-12,14H2,1-3H3,(H,32,34)(H,33,35)
InChIKeyBMRNNISXQIOGDJ-UHFFFAOYSA-N
MW517.56 g/mol
LogP5.66
Rot. Bonds8

About 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclopropane-1,1-dicarboxamide

1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclopropane-1,1-dicarboxamide (PubChem CID 166813911) has the molecular formula C29H28FN3O5 and a molecular weight of 517.56 g/mol. Its IUPAC name is 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclopropane-1,1-dicarboxamide
PubChem CID166813911
Molecular FormulaC29H28FN3O5
Molecular Weight517.56 g/mol
Exact Mass517.20
IUPAC Name1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)NC5=CC=C(F)C(C)C5)CC4)cc3)c2cc1OC
InChIInChI=1S/C29H28FN3O5/c1-17-14-19(6-9-22(17)30)33-28(35)29(11-12-29)27(34)32-18-4-7-20(8-5-18)38-24-10-13-31-23-16-26(37-3)25(36-2)15-21(23)24/h4-10,13,15-17H,11-12,14H2,1-3H3,(H,32,34)(H,33,35)
InChIKeyBMRNNISXQIOGDJ-UHFFFAOYSA-N
XLogP5.66
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclopropane-1,1-dicarboxamide with MolForge

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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
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate
CID 142610293
methyl N-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl]carbamate
CID 139350519
1-[[4-(7-methoxy-6-methylsulfonyloxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 126727714
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] (2S,6R)-2,4,6-trimethylpiperazine-1-carboxylate
CID 142610242
ethyl 2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-3,6-dimethylcyclohexene-1-carboxylate
CID 170205859
1-N'-(4-fluorophenyl)-1-N-[4-[7-[5-(hydroxyamino)-5-oxopentoxy]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 71465781
bis(1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide);(2S)-2-hydroxybutanedioic acid
CID 86566815
methyl 3-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylate
CID 146332238
1-N'-(4-fluorophenyl)-1-N-[4-[6-[6-(hydroxyamino)-6-oxohexoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 71466000
1-N-[4-[7-[(2-chloroacetyl)amino]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 172510100
1-N'-(4-fluorophenyl)-1-N-[4-[6-[4-(hydroxyamino)-4-oxobutoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 71465938

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 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) is 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)NC5=CC=C(F)C(C)C5)CC4)cc3)c2cc1OC.
What is the InChIKey of 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclopropane-1,1-dicarboxamide?
The InChIKey is BMRNNISXQIOGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O5/c1-17-14-19(6-9-22(17)30)33-28(35)29(11-12-29)27(34)32-18-4-7-20(8-5-18)38-24-10-13-31-23-16-26(37-3)25(36-2)15-21(23)24/h4-10,13,15-17H,11-12,14H2,1-3H3,(H,32,34)(H,33,35).
What are the key properties of 1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclopropane-1,1-dicarboxamide?
1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclopropane-1,1-dicarboxamide has a molecular weight of 517.56 g/mol, XLogP of 5.66, 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)oxyphenyl]-1-N-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 166813911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).