methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate

C28H22FN3O5 — CID 139350474

IUPACmethyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2c1
InChIInChI=1S/C28H22FN3O5/c1-36-25(33)17-2-11-23-22(16-17)24(12-15-30-23)37-21-9-7-20(8-10-21)32-27(35)28(13-14-28)26(34)31-19-5-3-18(29)4-6-19/h2-12,15-16H,13-14H2,1H3,(H,31,34)(H,32,35)
InChIKeyZQBLFHUHCBZHAX-UHFFFAOYSA-N
MW499.50 g/mol
LogP5.31
Rot. Bonds7

About methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate

methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate (PubChem CID 139350474) has the molecular formula C28H22FN3O5 and a molecular weight of 499.50 g/mol. Its IUPAC name is methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate
PubChem CID139350474
Molecular FormulaC28H22FN3O5
Molecular Weight499.50 g/mol
Exact Mass499.15
IUPAC Namemethyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2c1
InChIInChI=1S/C28H22FN3O5/c1-36-25(33)17-2-11-23-22(16-17)24(12-15-30-23)37-21-9-7-20(8-10-21)32-27(35)28(13-14-28)26(34)31-19-5-3-18(29)4-6-19/h2-12,15-16H,13-14H2,1H3,(H,31,34)(H,32,35)
InChIKeyZQBLFHUHCBZHAX-UHFFFAOYSA-N
XLogP5.31
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.50
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate 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-N-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane
CID 153329922
4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-(methylamino)quinoline-6-carboxylic acid
CID 139350637
1-N-[4-[6-cyano-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane
CID 153329948
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-[7-methoxy-6-(5-methylfuran-2-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 139350655
1-N'-(4-fluorophenyl)-1-N-[4-(6-methoxy-7-piperazin-1-ylquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 172509938
1-N'-(4-fluorophenyl)-1-N-[4-[7-(1H-imidazol-2-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 155369003
bis(1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide);(2S)-2-hydroxybutanedioic acid
CID 86566815
1-N-[4-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139350049

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate?
The IUPAC name of methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate (CID 139350474) is methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate.
What is the SMILES notation for methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate?
The canonical SMILES for methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate is COC(=O)c1ccc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2c1.
What is the InChIKey of methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate?
The InChIKey is ZQBLFHUHCBZHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O5/c1-36-25(33)17-2-11-23-22(16-17)24(12-15-30-23)37-21-9-7-20(8-10-21)32-27(35)28(13-14-28)26(34)31-19-5-3-18(29)4-6-19/h2-12,15-16H,13-14H2,1H3,(H,31,34)(H,32,35).
What are the key properties of methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate?
methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate has a molecular weight of 499.50 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate is sourced from PubChem (CID 139350474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).