4-[4-(6-benzylpyridazin-3-yl)-2-fluorophenoxy]-6,7-dimethoxyquinoline

C28H22FN3O3 — CID 11857507

IUPAC4-[4-(6-benzylpyridazin-3-yl)-2-fluorophenoxy]-6,7-dimethoxyquinoline
SMILESCOc1cc2nccc(Oc3ccc(-c4ccc(Cc5ccccc5)nn4)cc3F)c2cc1OC
InChIInChI=1S/C28H22FN3O3/c1-33-27-16-21-24(17-28(27)34-2)30-13-12-25(21)35-26-11-8-19(15-22(26)29)23-10-9-20(31-32-23)14-18-6-4-3-5-7-18/h3-13,15-17H,14H2,1-2H3
InChIKeyKOSDHWQYVDNUML-UHFFFAOYSA-N
MW467.50 g/mol
LogP6.23
Rot. Bonds7

About 4-[4-(6-benzylpyridazin-3-yl)-2-fluorophenoxy]-6,7-dimethoxyquinoline

4-[4-(6-benzylpyridazin-3-yl)-2-fluorophenoxy]-6,7-dimethoxyquinoline (PubChem CID 11857507) has the molecular formula C28H22FN3O3 and a molecular weight of 467.50 g/mol. Its IUPAC name is 4-[4-(6-benzylpyridazin-3-yl)-2-fluorophenoxy]-6,7-dimethoxyquinoline.

Molecular Properties

Compound Name4-[4-(6-benzylpyridazin-3-yl)-2-fluorophenoxy]-6,7-dimethoxyquinoline
PubChem CID11857507
Molecular FormulaC28H22FN3O3
Molecular Weight467.50 g/mol
Exact Mass467.16
IUPAC Name4-[4-(6-benzylpyridazin-3-yl)-2-fluorophenoxy]-6,7-dimethoxyquinoline
SMILESCOc1cc2nccc(Oc3ccc(-c4ccc(Cc5ccccc5)nn4)cc3F)c2cc1OC
InChIInChI=1S/C28H22FN3O3/c1-33-27-16-21-24(17-28(27)34-2)30-13-12-25(21)35-26-11-8-19(15-22(26)29)23-10-9-20(31-32-23)14-18-6-4-3-5-7-18/h3-13,15-17H,14H2,1-2H3
InChIKeyKOSDHWQYVDNUML-UHFFFAOYSA-N
XLogP6.23
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Cabozantinib
CID 25102847
Anlotinib
CID 25017411
Ki-23057
CID 9850161
N-{4-[(6,7-Dimethoxyquinolin-4-Yl)oxy]-3-Fluorophenyl}-1,5-Dimethyl-3-Oxo-2-Phenyl-2,3-Dihydro-1h-Pyrazole-4-Carboxamide
CID 56604907
4-Phenylamino-3-quinolinecarbonitrile 21
CID 5330090
6,7-Dimethoxy-3-(4-methoxy-phenyl)-quinoline
CID 9882618
6,7-Dimethoxy-4-(3,4-dimethoxyphenoxy)quinoline
CID 9927943
3-(3-Fluoro-phenyl)-6,7-dimethoxy-quinoline
CID 9971060
5,6,7-Trimethoxy-3-pyridin-4-yl-quinoline
CID 9994707
6,7-Dimethoxy-3-((E)-styryl)-quinoline
CID 10017166
3-(4-Fluoro-phenyl)-6,7-dimethoxy-quinoline
CID 10039460
3-(2-Cyclohexyl-ethyl)-6,7-dimethoxy-quinoline
CID 10040402

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-benzylpyridazin-3-yl)-2-fluorophenoxy]-6,7-dimethoxyquinoline?
The IUPAC name of 4-[4-(6-benzylpyridazin-3-yl)-2-fluorophenoxy]-6,7-dimethoxyquinoline (CID 11857507) is 4-[4-(6-benzylpyridazin-3-yl)-2-fluorophenoxy]-6,7-dimethoxyquinoline.
What is the SMILES notation for 4-[4-(6-benzylpyridazin-3-yl)-2-fluorophenoxy]-6,7-dimethoxyquinoline?
The canonical SMILES for 4-[4-(6-benzylpyridazin-3-yl)-2-fluorophenoxy]-6,7-dimethoxyquinoline is COc1cc2nccc(Oc3ccc(-c4ccc(Cc5ccccc5)nn4)cc3F)c2cc1OC.
What is the InChIKey of 4-[4-(6-benzylpyridazin-3-yl)-2-fluorophenoxy]-6,7-dimethoxyquinoline?
The InChIKey is KOSDHWQYVDNUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O3/c1-33-27-16-21-24(17-28(27)34-2)30-13-12-25(21)35-26-11-8-19(15-22(26)29)23-10-9-20(31-32-23)14-18-6-4-3-5-7-18/h3-13,15-17H,14H2,1-2H3.
What are the key properties of 4-[4-(6-benzylpyridazin-3-yl)-2-fluorophenoxy]-6,7-dimethoxyquinoline?
4-[4-(6-benzylpyridazin-3-yl)-2-fluorophenoxy]-6,7-dimethoxyquinoline has a molecular weight of 467.50 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-benzylpyridazin-3-yl)-2-fluorophenoxy]-6,7-dimethoxyquinoline is sourced from PubChem (CID 11857507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).