3-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-ethyl-5-(4-fluorophenyl)-6-methylpyridazin-4-one

C32H27F2N3O5 — CID 167691499

IUPAC3-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-ethyl-5-(4-fluorophenyl)-6-methylpyridazin-4-one
SMILESCCn1nc(C(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)c(=O)c(-c2ccc(F)cc2)c1C
InChIInChI=1S/C32H27F2N3O5/c1-5-37-18(2)30(20-7-9-21(33)10-8-20)32(39)31(36-37)25(38)15-19-6-11-27(23(34)14-19)42-26-12-13-35-24-17-29(41-4)28(40-3)16-22(24)26/h6-14,16-17H,5,15H2,1-4H3
InChIKeyXACCDFCPTILKBN-UHFFFAOYSA-N
MW571.58 g/mol
LogP6.30
Rot. Bonds9

About 3-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-ethyl-5-(4-fluorophenyl)-6-methylpyridazin-4-one

3-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-ethyl-5-(4-fluorophenyl)-6-methylpyridazin-4-one (PubChem CID 167691499) has the molecular formula C32H27F2N3O5 and a molecular weight of 571.58 g/mol. Its IUPAC name is 3-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-ethyl-5-(4-fluorophenyl)-6-methylpyridazin-4-one.

Molecular Properties

Compound Name3-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-ethyl-5-(4-fluorophenyl)-6-methylpyridazin-4-one
PubChem CID167691499
Molecular FormulaC32H27F2N3O5
Molecular Weight571.58 g/mol
Exact Mass571.19
IUPAC Name3-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-ethyl-5-(4-fluorophenyl)-6-methylpyridazin-4-one
SMILESCCn1nc(C(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)c(=O)c(-c2ccc(F)cc2)c1C
InChIInChI=1S/C32H27F2N3O5/c1-5-37-18(2)30(20-7-9-21(33)10-8-20)32(39)31(36-37)25(38)15-19-6-11-27(23(34)14-19)42-26-12-13-35-24-17-29(41-4)28(40-3)16-22(24)26/h6-14,16-17H,5,15H2,1-4H3
InChIKeyXACCDFCPTILKBN-UHFFFAOYSA-N
XLogP6.30
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.58
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-[5-(4-fluorophenyl)-4-methoxy-6-methylpyridazin-3-yl]ethanone
CID 167708690
1-(difluoromethyl)-3-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]-5-(4-fluorophenyl)-6-methylpyridazin-4-one
CID 167639336
3-bromo-5-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-hydroxypyridin-2-one
CID 163413234
5-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetyl]-3-(4-fluorophenyl)-2-methyl-1-propan-2-ylpyridin-4-one
CID 147031383
4-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[[ethyl(methyl)amino]methyl]-1-methyl-2-phenylpyrazol-3-one
CID 58268803
[2-ethyl-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazin-6-yl] N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamate
CID 121331894
3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-1,6-dimethylpyridazin-4-one
CID 167694041
3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropanal
CID 165009767
1-[1-[2-[3-fluoro-4-[6-methoxy-7-[(E)-6-sulfanylhex-3-enoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
CID 164989958
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[(4-methylphenyl)methyl]pyrimidin-4-one
CID 58170215
3-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6,7,8,9-tetrahydroquinolizin-2-one
CID 167532366
methyl 3-[3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropylamino]propanoate
CID 157288765

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-ethyl-5-(4-fluorophenyl)-6-methylpyridazin-4-one?
The IUPAC name of 3-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-ethyl-5-(4-fluorophenyl)-6-methylpyridazin-4-one (CID 167691499) is 3-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-ethyl-5-(4-fluorophenyl)-6-methylpyridazin-4-one.
What is the SMILES notation for 3-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-ethyl-5-(4-fluorophenyl)-6-methylpyridazin-4-one?
The canonical SMILES for 3-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-ethyl-5-(4-fluorophenyl)-6-methylpyridazin-4-one is CCn1nc(C(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)c(=O)c(-c2ccc(F)cc2)c1C.
What is the InChIKey of 3-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-ethyl-5-(4-fluorophenyl)-6-methylpyridazin-4-one?
The InChIKey is XACCDFCPTILKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N3O5/c1-5-37-18(2)30(20-7-9-21(33)10-8-20)32(39)31(36-37)25(38)15-19-6-11-27(23(34)14-19)42-26-12-13-35-24-17-29(41-4)28(40-3)16-22(24)26/h6-14,16-17H,5,15H2,1-4H3.
What are the key properties of 3-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-ethyl-5-(4-fluorophenyl)-6-methylpyridazin-4-one?
3-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-ethyl-5-(4-fluorophenyl)-6-methylpyridazin-4-one has a molecular weight of 571.58 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-ethyl-5-(4-fluorophenyl)-6-methylpyridazin-4-one is sourced from PubChem (CID 167691499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).