1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[(dimethylamino)methyl]-3-phenyl-1,3-diazinan-2-one

C32H33FN4O5 — CID 58268739

IUPAC1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[(dimethylamino)methyl]-3-phenyl-1,3-diazinan-2-one
SMILESCOc1cc2nccc(Oc3ccc(CC(=O)N4CC(CN(C)C)CN(c5ccccc5)C4=O)cc3F)c2cc1OC
InChIInChI=1S/C32H33FN4O5/c1-35(2)18-22-19-36(23-8-6-5-7-9-23)32(39)37(20-22)31(38)15-21-10-11-28(25(33)14-21)42-27-12-13-34-26-17-30(41-4)29(40-3)16-24(26)27/h5-14,16-17,22H,15,18-20H2,1-4H3
InChIKeyXTYXJACHGGINJG-UHFFFAOYSA-N
MW572.64 g/mol
LogP5.37
Rot. Bonds9

About 1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[(dimethylamino)methyl]-3-phenyl-1,3-diazinan-2-one

1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[(dimethylamino)methyl]-3-phenyl-1,3-diazinan-2-one (PubChem CID 58268739) has the molecular formula C32H33FN4O5 and a molecular weight of 572.64 g/mol. Its IUPAC name is 1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[(dimethylamino)methyl]-3-phenyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[(dimethylamino)methyl]-3-phenyl-1,3-diazinan-2-one
PubChem CID58268739
Molecular FormulaC32H33FN4O5
Molecular Weight572.64 g/mol
Exact Mass572.24
IUPAC Name1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[(dimethylamino)methyl]-3-phenyl-1,3-diazinan-2-one
SMILESCOc1cc2nccc(Oc3ccc(CC(=O)N4CC(CN(C)C)CN(c5ccccc5)C4=O)cc3F)c2cc1OC
InChIInChI=1S/C32H33FN4O5/c1-35(2)18-22-19-36(23-8-6-5-7-9-23)32(39)37(20-22)31(38)15-21-10-11-28(25(33)14-21)42-27-12-13-34-26-17-30(41-4)29(40-3)16-24(26)27/h5-14,16-17,22H,15,18-20H2,1-4H3
InChIKeyXTYXJACHGGINJG-UHFFFAOYSA-N
XLogP5.37
TPSA84.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
N-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 24967008
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide
CID 11443521
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(4-methylcyclohexyl)-4-sulfanylidenepentan-2-one
CID 58249526
[4-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]piperazin-1-yl]-phenylmethanone
CID 58170285
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-(4-fluorophenyl)-2-oxoimidazolidine-1-carboxamide
CID 45483392
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 45483444
6-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-(2-methylphenyl)-5-sulfanylidenehexan-3-one
CID 58249600
1-benzyl-4-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]piperazine-2,5-dione
CID 58751816
N-[[3-fluoro-4-[6-methoxy-7-[(2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)methoxy]quinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-phenylacetamide
CID 87098376
6-[(dimethylamino)methyl]-4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-2-phenylpyridazin-3-one
CID 58268690
3-bromo-5-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-hydroxypyridin-2-one
CID 163413234

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[(dimethylamino)methyl]-3-phenyl-1,3-diazinan-2-one?
The IUPAC name of 1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[(dimethylamino)methyl]-3-phenyl-1,3-diazinan-2-one (CID 58268739) is 1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[(dimethylamino)methyl]-3-phenyl-1,3-diazinan-2-one.
What is the SMILES notation for 1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[(dimethylamino)methyl]-3-phenyl-1,3-diazinan-2-one?
The canonical SMILES for 1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[(dimethylamino)methyl]-3-phenyl-1,3-diazinan-2-one is COc1cc2nccc(Oc3ccc(CC(=O)N4CC(CN(C)C)CN(c5ccccc5)C4=O)cc3F)c2cc1OC.
What is the InChIKey of 1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[(dimethylamino)methyl]-3-phenyl-1,3-diazinan-2-one?
The InChIKey is XTYXJACHGGINJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O5/c1-35(2)18-22-19-36(23-8-6-5-7-9-23)32(39)37(20-22)31(38)15-21-10-11-28(25(33)14-21)42-27-12-13-34-26-17-30(41-4)29(40-3)16-24(26)27/h5-14,16-17,22H,15,18-20H2,1-4H3.
What are the key properties of 1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[(dimethylamino)methyl]-3-phenyl-1,3-diazinan-2-one?
1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[(dimethylamino)methyl]-3-phenyl-1,3-diazinan-2-one has a molecular weight of 572.64 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[(dimethylamino)methyl]-3-phenyl-1,3-diazinan-2-one is sourced from PubChem (CID 58268739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).