6-[(dimethylamino)methyl]-4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-2-phenylpyridazin-3-one

C31H27FN4O4 — CID 58268690

IUPAC6-[(dimethylamino)methyl]-4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-2-phenylpyridazin-3-one
SMILESCOc1ccc2c(Oc3ccc(CC(=O)c4cc(CN(C)C)nn(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIInChI=1S/C31H27FN4O4/c1-35(2)19-21-17-25(31(38)36(34-21)22-7-5-4-6-8-22)28(37)16-20-9-12-30(26(32)15-20)40-29-13-14-33-27-18-23(39-3)10-11-24(27)29/h4-15,17-18H,16,19H2,1-3H3
InChIKeyNVUWIFSIXMGLIA-UHFFFAOYSA-N
MW538.58 g/mol
LogP5.21
Rot. Bonds9

About 6-[(dimethylamino)methyl]-4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-2-phenylpyridazin-3-one

6-[(dimethylamino)methyl]-4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-2-phenylpyridazin-3-one (PubChem CID 58268690) has the molecular formula C31H27FN4O4 and a molecular weight of 538.58 g/mol. Its IUPAC name is 6-[(dimethylamino)methyl]-4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name6-[(dimethylamino)methyl]-4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-2-phenylpyridazin-3-one
PubChem CID58268690
Molecular FormulaC31H27FN4O4
Molecular Weight538.58 g/mol
Exact Mass538.20
IUPAC Name6-[(dimethylamino)methyl]-4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-2-phenylpyridazin-3-one
SMILESCOc1ccc2c(Oc3ccc(CC(=O)c4cc(CN(C)C)nn(-c5ccccc5)c4=O)cc3F)ccnc2c1
InChIInChI=1S/C31H27FN4O4/c1-35(2)19-21-17-25(31(38)36(34-21)22-7-5-4-6-8-22)28(37)16-20-9-12-30(26(32)15-20)40-29-13-14-33-27-18-23(39-3)10-11-24(27)29/h4-15,17-18H,16,19H2,1-3H3
InChIKeyNVUWIFSIXMGLIA-UHFFFAOYSA-N
XLogP5.21
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[(dimethylamino)methyl]-4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-2-phenylpyridazin-3-one with MolForge

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Related Compounds

6-[(dimethylamino)methyl]-2-[3-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]phenyl]-3-oxopyridazine-4-carboxamide
CID 142778498
4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-1-(2-hydroxyethyl)-5-methyl-2-phenylpyrazol-3-one
CID 58268808
6-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-4-[2-(2-hydroxyethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-5-one
CID 159987689
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-(7-methoxyquinolin-4-yl)oxyphenyl]methyl]-3-oxo-2-phenyl-5-pyridin-2-yl-1H-pyrazole-4-carboxamide
CID 67017374
1-ethyl-N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 58268648
[(2S)-1-[4-[[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]carbamoyl]-5-methyl-3-oxo-2-phenylpyrazol-1-yl]propan-2-yl] 2-methylpropanoate
CID 59491042
1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-5-[(dimethylamino)methyl]-3-phenyl-1,3-diazinan-2-one
CID 58268739
2-[4-(7-methoxyquinolin-4-yl)oxyphenyl]acetic acid
CID 18456647
5-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-4-(2-methoxyethylamino)-2-oxo-1-phenylpyridine-3-carboxamide
CID 142692199
3-bromo-5-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-hydroxypyridin-2-one
CID 163413234
N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxybutyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 58268684

Frequently Asked Questions

What is the IUPAC name of 6-[(dimethylamino)methyl]-4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-2-phenylpyridazin-3-one?
The IUPAC name of 6-[(dimethylamino)methyl]-4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-2-phenylpyridazin-3-one (CID 58268690) is 6-[(dimethylamino)methyl]-4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 6-[(dimethylamino)methyl]-4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-2-phenylpyridazin-3-one?
The canonical SMILES for 6-[(dimethylamino)methyl]-4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-2-phenylpyridazin-3-one is COc1ccc2c(Oc3ccc(CC(=O)c4cc(CN(C)C)nn(-c5ccccc5)c4=O)cc3F)ccnc2c1.
What is the InChIKey of 6-[(dimethylamino)methyl]-4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-2-phenylpyridazin-3-one?
The InChIKey is NVUWIFSIXMGLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O4/c1-35(2)19-21-17-25(31(38)36(34-21)22-7-5-4-6-8-22)28(37)16-20-9-12-30(26(32)15-20)40-29-13-14-33-27-18-23(39-3)10-11-24(27)29/h4-15,17-18H,16,19H2,1-3H3.
What are the key properties of 6-[(dimethylamino)methyl]-4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-2-phenylpyridazin-3-one?
6-[(dimethylamino)methyl]-4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-2-phenylpyridazin-3-one has a molecular weight of 538.58 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(dimethylamino)methyl]-4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 58268690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).