3-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-difluorophenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide

C28H22F3N3O6 — CID 71286110

IUPAC3-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-difluorophenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide
SMILESCOc1cc2nccc(Oc3cc(F)c(NC(=O)C4(C(=O)Nc5ccc(F)cc5)COC4)cc3F)c2cc1OC
InChIInChI=1S/C28H22F3N3O6/c1-37-24-9-17-20(12-25(24)38-2)32-8-7-22(17)40-23-11-18(30)21(10-19(23)31)34-27(36)28(13-39-14-28)26(35)33-16-5-3-15(29)4-6-16/h3-12H,13-14H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyZAKQUUMEDCEQTD-UHFFFAOYSA-N
MW553.49 g/mol
LogP5.06
Rot. Bonds8

About 3-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-difluorophenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide

3-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-difluorophenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide (PubChem CID 71286110) has the molecular formula C28H22F3N3O6 and a molecular weight of 553.49 g/mol. Its IUPAC name is 3-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-difluorophenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide.

Molecular Properties

Compound Name3-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-difluorophenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide
PubChem CID71286110
Molecular FormulaC28H22F3N3O6
Molecular Weight553.49 g/mol
Exact Mass553.15
IUPAC Name3-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-difluorophenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide
SMILESCOc1cc2nccc(Oc3cc(F)c(NC(=O)C4(C(=O)Nc5ccc(F)cc5)COC4)cc3F)c2cc1OC
InChIInChI=1S/C28H22F3N3O6/c1-37-24-9-17-20(12-25(24)38-2)32-8-7-22(17)40-23-11-18(30)21(10-19(23)31)34-27(36)28(13-39-14-28)26(35)33-16-5-3-15(29)4-6-16/h3-12H,13-14H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyZAKQUUMEDCEQTD-UHFFFAOYSA-N
XLogP5.06
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.49
LogP ≤ 55.06
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

3-N'-[2,5-difluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide
CID 71285998
1-N'-[2,5-difluoro-4-[6-methyl-7-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139350154
1-N'-[3-fluoro-4-(6-methoxy-7-propan-2-yloxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 167060433
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'-[3-fluoro-4-[6-methoxy-7-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 130443881
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;phosphoric acid
CID 122573028
potassium 2-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate
CID 139415241
1-N'-[4-[7-(3-bromopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 164779111
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 154662496
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate
CID 142610293
1-N'-[3-fluoro-4-[6-methoxy-7-[2-(morpholin-4-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139323382
1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluoro-3-hydroxyphenyl)cyclopropane-1,1-dicarboxamide
CID 90435587

Frequently Asked Questions

What is the IUPAC name of 3-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-difluorophenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide?
The IUPAC name of 3-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-difluorophenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide (CID 71286110) is 3-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-difluorophenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide.
What is the SMILES notation for 3-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-difluorophenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide?
The canonical SMILES for 3-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-difluorophenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide is COc1cc2nccc(Oc3cc(F)c(NC(=O)C4(C(=O)Nc5ccc(F)cc5)COC4)cc3F)c2cc1OC.
What is the InChIKey of 3-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-difluorophenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide?
The InChIKey is ZAKQUUMEDCEQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O6/c1-37-24-9-17-20(12-25(24)38-2)32-8-7-22(17)40-23-11-18(30)21(10-19(23)31)34-27(36)28(13-39-14-28)26(35)33-16-5-3-15(29)4-6-16/h3-12H,13-14H2,1-2H3,(H,33,35)(H,34,36).
What are the key properties of 3-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-difluorophenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide?
3-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-difluorophenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide has a molecular weight of 553.49 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2,5-difluorophenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide is sourced from PubChem (CID 71286110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).