[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate

C30H27FN4O6 — CID 142610293

IUPAC[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OC(=O)N(C)C
InChIInChI=1S/C30H27FN4O6/c1-35(2)29(38)41-26-17-23-22(16-25(26)39-3)24(12-15-32-23)40-21-10-8-20(9-11-21)34-28(37)30(13-14-30)27(36)33-19-6-4-18(31)5-7-19/h4-12,15-17H,13-14H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyXSQPTBYYUBEEBK-UHFFFAOYSA-N
MW558.57 g/mol
LogP5.59
Rot. Bonds8

About [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate

[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate (PubChem CID 142610293) has the molecular formula C30H27FN4O6 and a molecular weight of 558.57 g/mol. Its IUPAC name is [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate
PubChem CID142610293
Molecular FormulaC30H27FN4O6
Molecular Weight558.57 g/mol
Exact Mass558.19
IUPAC Name[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate
SMILESCOc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OC(=O)N(C)C
InChIInChI=1S/C30H27FN4O6/c1-35(2)29(38)41-26-17-23-22(16-25(26)39-3)24(12-15-32-23)40-21-10-8-20(9-11-21)34-28(37)30(13-14-30)27(36)33-19-6-4-18(31)5-7-19/h4-12,15-17H,13-14H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyXSQPTBYYUBEEBK-UHFFFAOYSA-N
XLogP5.59
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.57
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
methyl N-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl]carbamate
CID 139350519
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 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate
CID 139350474
1-N'-(4-fluorophenyl)-1-N-[4-[6-[4-(hydroxyamino)-4-oxobutoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 71465938
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] (2S,6R)-2,4,6-trimethylpiperazine-1-carboxylate
CID 142610242
1-N'-(4-fluorophenyl)-1-N-[4-[7-[5-(hydroxyamino)-5-oxopentoxy]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 71465781
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
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl] 2,2-dimethylpiperazine-1-carboxylate
CID 142610263
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] 2,2,4-trimethylpiperazine-1-carboxylate
CID 142610239
trans-(1S,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-fluoro-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 162648053

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate (CID 142610293) is [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OC(=O)N(C)C.
What is the InChIKey of [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate?
The InChIKey is XSQPTBYYUBEEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O6/c1-35(2)29(38)41-26-17-23-22(16-25(26)39-3)24(12-15-32-23)40-21-10-8-20(9-11-21)34-28(37)30(13-14-30)27(36)33-19-6-4-18(31)5-7-19/h4-12,15-17H,13-14H2,1-3H3,(H,33,36)(H,34,37).
What are the key properties of [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate?
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate has a molecular weight of 558.57 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 142610293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).