4-[[2-ethyl-6-(4-fluorophenyl)quinolin-5-yl]-hexadecylamino]-1H-pyridazin-6-one

C37H49FN4O — CID 69020299

IUPAC4-[[2-ethyl-6-(4-fluorophenyl)quinolin-5-yl]-hexadecylamino]-1H-pyridazin-6-one
SMILESCCCCCCCCCCCCCCCCN(c1cn[nH]c(=O)c1)c1c(-c2ccc(F)cc2)ccc2nc(CC)ccc12
InChIInChI=1S/C37H49FN4O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-26-42(32-27-36(43)41-39-28-32)37-33(29-18-20-30(38)21-19-29)24-25-35-34(37)23-22-31(4-2)40-35/h18-25,27-28H,3-17,26H2,1-2H3,(H,41,43)
InChIKeyQELOXKAQUADIPZ-UHFFFAOYSA-N
MW584.82 g/mol
LogP10.31
Rot. Bonds19

About 4-[[2-ethyl-6-(4-fluorophenyl)quinolin-5-yl]-hexadecylamino]-1H-pyridazin-6-one

4-[[2-ethyl-6-(4-fluorophenyl)quinolin-5-yl]-hexadecylamino]-1H-pyridazin-6-one (PubChem CID 69020299) has the molecular formula C37H49FN4O and a molecular weight of 584.82 g/mol. Its IUPAC name is 4-[[2-ethyl-6-(4-fluorophenyl)quinolin-5-yl]-hexadecylamino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[[2-ethyl-6-(4-fluorophenyl)quinolin-5-yl]-hexadecylamino]-1H-pyridazin-6-one
PubChem CID69020299
Molecular FormulaC37H49FN4O
Molecular Weight584.82 g/mol
Exact Mass584.39
IUPAC Name4-[[2-ethyl-6-(4-fluorophenyl)quinolin-5-yl]-hexadecylamino]-1H-pyridazin-6-one
SMILESCCCCCCCCCCCCCCCCN(c1cn[nH]c(=O)c1)c1c(-c2ccc(F)cc2)ccc2nc(CC)ccc12
InChIInChI=1S/C37H49FN4O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-26-42(32-27-36(43)41-39-28-32)37-33(29-18-20-30(38)21-19-29)24-25-35-34(37)23-22-31(4-2)40-35/h18-25,27-28H,3-17,26H2,1-2H3,(H,41,43)
InChIKeyQELOXKAQUADIPZ-UHFFFAOYSA-N
XLogP10.31
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.82
LogP ≤ 510.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[2-ethyl-6-(4-fluorophenyl)quinolin-5-yl]-hexadecylamino]-1H-pyridazin-6-one with MolForge

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Related Compounds

ethane;2-ethyl-6-fluoroquinoline
CID 142538501
ethane;2-ethyl-6H-pyrido[2,3-d]pyridazin-5-one
CID 145188289
4-[butyl-[5-(4-fluorophenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]-2-chlorophenol
CID 69418749
4-(N-methylanilino)-1H-pyridazin-6-one
CID 66875499
2-[[4-(4-fluorophenyl)-6-hexylquinolin-2-yl]-(2-methylpropyl)amino]acetic acid
CID 156809407
2-[3-fluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine
CID 20708813
4-fluoro-N,N-dioctylaniline
CID 91747748
2-ethyl-7-fluoroquinoline
CID 118449779
2-nonyl-6-(2-nonyl-4-oxo-3,1-benzoxazin-6-yl)-3,1-benzoxazin-4-one
CID 3480833
6-(2,3-difluoro-4-octoxyphenyl)-2-heptylquinoline
CID 101044342
5-(didodecylamino)-1,3-dihydrobenzimidazol-2-one
CID 52913034
butane;N-octyl-N-phenylaniline
CID 175431375

Frequently Asked Questions

What is the IUPAC name of 4-[[2-ethyl-6-(4-fluorophenyl)quinolin-5-yl]-hexadecylamino]-1H-pyridazin-6-one?
The IUPAC name of 4-[[2-ethyl-6-(4-fluorophenyl)quinolin-5-yl]-hexadecylamino]-1H-pyridazin-6-one (CID 69020299) is 4-[[2-ethyl-6-(4-fluorophenyl)quinolin-5-yl]-hexadecylamino]-1H-pyridazin-6-one.
What is the SMILES notation for 4-[[2-ethyl-6-(4-fluorophenyl)quinolin-5-yl]-hexadecylamino]-1H-pyridazin-6-one?
The canonical SMILES for 4-[[2-ethyl-6-(4-fluorophenyl)quinolin-5-yl]-hexadecylamino]-1H-pyridazin-6-one is CCCCCCCCCCCCCCCCN(c1cn[nH]c(=O)c1)c1c(-c2ccc(F)cc2)ccc2nc(CC)ccc12.
What is the InChIKey of 4-[[2-ethyl-6-(4-fluorophenyl)quinolin-5-yl]-hexadecylamino]-1H-pyridazin-6-one?
The InChIKey is QELOXKAQUADIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49FN4O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-26-42(32-27-36(43)41-39-28-32)37-33(29-18-20-30(38)21-19-29)24-25-35-34(37)23-22-31(4-2)40-35/h18-25,27-28H,3-17,26H2,1-2H3,(H,41,43).
What are the key properties of 4-[[2-ethyl-6-(4-fluorophenyl)quinolin-5-yl]-hexadecylamino]-1H-pyridazin-6-one?
4-[[2-ethyl-6-(4-fluorophenyl)quinolin-5-yl]-hexadecylamino]-1H-pyridazin-6-one has a molecular weight of 584.82 g/mol, XLogP of 10.31, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-ethyl-6-(4-fluorophenyl)quinolin-5-yl]-hexadecylamino]-1H-pyridazin-6-one is sourced from PubChem (CID 69020299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).