[2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-5-fluorophenyl] sulfite

C28H23FN3O8S- — CID 126727846

IUPAC[2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-5-fluorophenyl] sulfite
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5OS(=O)[O-])CC4)cc3)c2cc1OC
InChIInChI=1S/C28H24FN3O8S/c1-37-24-14-19-21(15-25(24)38-2)30-12-9-22(19)39-18-6-4-17(5-7-18)31-26(33)28(10-11-28)27(34)32-20-8-3-16(29)13-23(20)40-41(35)36/h3-9,12-15H,10-11H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/p-1
InChIKeyZLMVMAZQVIIMKS-UHFFFAOYSA-M
MW580.57 g/mol
LogP4.71
Rot. Bonds10

About [2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-5-fluorophenyl] sulfite

[2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-5-fluorophenyl] sulfite (PubChem CID 126727846) has the molecular formula C28H23FN3O8S- and a molecular weight of 580.57 g/mol. Its IUPAC name is [2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-5-fluorophenyl] sulfite.

Molecular Properties

Compound Name[2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-5-fluorophenyl] sulfite
PubChem CID126727846
Molecular FormulaC28H23FN3O8S-
Molecular Weight580.57 g/mol
Exact Mass580.12
IUPAC Name[2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-5-fluorophenyl] sulfite
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5OS(=O)[O-])CC4)cc3)c2cc1OC
InChIInChI=1S/C28H24FN3O8S/c1-37-24-14-19-21(15-25(24)38-2)30-12-9-22(19)39-18-6-4-17(5-7-18)31-26(33)28(10-11-28)27(34)32-20-8-3-16(29)13-23(20)40-41(35)36/h3-9,12-15H,10-11H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/p-1
InChIKeyZLMVMAZQVIIMKS-UHFFFAOYSA-M
XLogP4.71
TPSA148.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.57
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', '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
[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
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-[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
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
methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate
CID 139350474
trans-(1S,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-fluoro-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 162648053
[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-(6-methoxy-7-piperazin-1-ylquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 172509938

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-5-fluorophenyl] sulfite?
The IUPAC name of [2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-5-fluorophenyl] sulfite (CID 126727846) is [2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-5-fluorophenyl] sulfite.
What is the SMILES notation for [2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-5-fluorophenyl] sulfite?
The canonical SMILES for [2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-5-fluorophenyl] sulfite is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5OS(=O)[O-])CC4)cc3)c2cc1OC.
What is the InChIKey of [2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-5-fluorophenyl] sulfite?
The InChIKey is ZLMVMAZQVIIMKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H24FN3O8S/c1-37-24-14-19-21(15-25(24)38-2)30-12-9-22(19)39-18-6-4-17(5-7-18)31-26(33)28(10-11-28)27(34)32-20-8-3-16(29)13-23(20)40-41(35)36/h3-9,12-15H,10-11H2,1-2H3,(H,31,33)(H,32,34)(H,35,36)/p-1.
What are the key properties of [2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-5-fluorophenyl] sulfite?
[2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-5-fluorophenyl] sulfite has a molecular weight of 580.57 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]cyclopropanecarbonyl]amino]-5-fluorophenyl] sulfite is sourced from PubChem (CID 126727846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).