[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-[(1R,2S)-2-[(4-fluorophenyl)carbamoyl]cyclohexyl]-oxoazanium

C30H29F2N4O5+ — CID 178037540

IUPAC[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-[(1R,2S)-2-[(4-fluorophenyl)carbamoyl]cyclohexyl]-oxoazanium
SMILESCOc1cc2nccc(Oc3ccc(N[N+](=O)[C@@H]4CCCC[C@@H]4C(=O)Nc4ccc(F)cc4)cc3F)c2cc1OC
InChIInChI=1S/C30H28F2N4O5/c1-39-28-16-22-24(17-29(28)40-2)33-14-13-26(22)41-27-12-11-20(15-23(27)32)35-36(38)25-6-4-3-5-21(25)30(37)34-19-9-7-18(31)8-10-19/h7-17,21,25H,3-6H2,1-2H3,(H-,34,35,37,38)/p+1/t21-,25+/m0/s1
InChIKeyWRIPIMMASDGBKJ-SQJMNOBHSA-O
MW563.58 g/mol
LogP6.63
Rot. Bonds9

About [4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-[(1R,2S)-2-[(4-fluorophenyl)carbamoyl]cyclohexyl]-oxoazanium

[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-[(1R,2S)-2-[(4-fluorophenyl)carbamoyl]cyclohexyl]-oxoazanium (PubChem CID 178037540) has the molecular formula C30H29F2N4O5+ and a molecular weight of 563.58 g/mol. Its IUPAC name is [4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-[(1R,2S)-2-[(4-fluorophenyl)carbamoyl]cyclohexyl]-oxoazanium.

Molecular Properties

Compound Name[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-[(1R,2S)-2-[(4-fluorophenyl)carbamoyl]cyclohexyl]-oxoazanium
PubChem CID178037540
Molecular FormulaC30H29F2N4O5+
Molecular Weight563.58 g/mol
Exact Mass563.21
IUPAC Name[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-[(1R,2S)-2-[(4-fluorophenyl)carbamoyl]cyclohexyl]-oxoazanium
SMILESCOc1cc2nccc(Oc3ccc(N[N+](=O)[C@@H]4CCCC[C@@H]4C(=O)Nc4ccc(F)cc4)cc3F)c2cc1OC
InChIInChI=1S/C30H28F2N4O5/c1-39-28-16-22-24(17-29(28)40-2)33-14-13-26(22)41-27-12-11-20(15-23(27)32)35-36(38)25-6-4-3-5-21(25)30(37)34-19-9-7-18(31)8-10-19/h7-17,21,25H,3-6H2,1-2H3,(H-,34,35,37,38)/p+1/t21-,25+/m0/s1
InChIKeyWRIPIMMASDGBKJ-SQJMNOBHSA-O
XLogP6.63
TPSA101.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.58
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-2-N-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)-3,3-dimethylcyclopropane-1,2-dicarboxamide
CID 178037413
1-N'-[3-fluoro-4-(6-methoxy-7-propan-2-yloxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 167060433
cis-(1R,2S)-2-N-[4-[6-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-7-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)-3,3-dimethylcyclopropane-1,2-dicarboxamide
CID 178037539
1-N'-[3-fluoro-4-[6-methoxy-7-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 130443881
[1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3,3-dimethyl-1-oxobutan-2-yl] cyclopentanecarboxylate
CID 162666884
2-cyclohexylsulfanyl-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]acetamide
CID 22935551
3-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-difluorophenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide
CID 71286110
potassium 2-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate
CID 139415241
1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 71465577
1-N'-[4-[7-(3-bromopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 164779111
sodium;4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid;hydride
CID 175043268
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropanecarboxamide
CID 141414883

Frequently Asked Questions

What is the IUPAC name of [4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-[(1R,2S)-2-[(4-fluorophenyl)carbamoyl]cyclohexyl]-oxoazanium?
The IUPAC name of [4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-[(1R,2S)-2-[(4-fluorophenyl)carbamoyl]cyclohexyl]-oxoazanium (CID 178037540) is [4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-[(1R,2S)-2-[(4-fluorophenyl)carbamoyl]cyclohexyl]-oxoazanium.
What is the SMILES notation for [4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-[(1R,2S)-2-[(4-fluorophenyl)carbamoyl]cyclohexyl]-oxoazanium?
The canonical SMILES for [4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-[(1R,2S)-2-[(4-fluorophenyl)carbamoyl]cyclohexyl]-oxoazanium is COc1cc2nccc(Oc3ccc(N[N+](=O)[C@@H]4CCCC[C@@H]4C(=O)Nc4ccc(F)cc4)cc3F)c2cc1OC.
What is the InChIKey of [4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-[(1R,2S)-2-[(4-fluorophenyl)carbamoyl]cyclohexyl]-oxoazanium?
The InChIKey is WRIPIMMASDGBKJ-SQJMNOBHSA-O. The full InChI is InChI=1S/C30H28F2N4O5/c1-39-28-16-22-24(17-29(28)40-2)33-14-13-26(22)41-27-12-11-20(15-23(27)32)35-36(38)25-6-4-3-5-21(25)30(37)34-19-9-7-18(31)8-10-19/h7-17,21,25H,3-6H2,1-2H3,(H-,34,35,37,38)/p+1/t21-,25+/m0/s1.
What are the key properties of [4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-[(1R,2S)-2-[(4-fluorophenyl)carbamoyl]cyclohexyl]-oxoazanium?
[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-[(1R,2S)-2-[(4-fluorophenyl)carbamoyl]cyclohexyl]-oxoazanium has a molecular weight of 563.58 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-[(1R,2S)-2-[(4-fluorophenyl)carbamoyl]cyclohexyl]-oxoazanium is sourced from PubChem (CID 178037540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).