N,N-diethyl-3-fluoro-5-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide

C28H26FN3O3 — CID 140623626

IUPACN,N-diethyl-3-fluoro-5-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide
SMILESCCN(CC)C(=O)c1cc(F)cc(-c2cc(=O)n(C)nc2-c2ccccc2Oc2ccccc2)c1
InChIInChI=1S/C28H26FN3O3/c1-4-32(5-2)28(34)20-15-19(16-21(29)17-20)24-18-26(33)31(3)30-27(24)23-13-9-10-14-25(23)35-22-11-7-6-8-12-22/h6-18H,4-5H2,1-3H3
InChIKeySBXIESVCJCIIEV-UHFFFAOYSA-N
MW471.53 g/mol
LogP5.53
Rot. Bonds7

About N,N-diethyl-3-fluoro-5-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide

N,N-diethyl-3-fluoro-5-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide (PubChem CID 140623626) has the molecular formula C28H26FN3O3 and a molecular weight of 471.53 g/mol. Its IUPAC name is N,N-diethyl-3-fluoro-5-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-3-fluoro-5-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide
PubChem CID140623626
Molecular FormulaC28H26FN3O3
Molecular Weight471.53 g/mol
Exact Mass471.20
IUPAC NameN,N-diethyl-3-fluoro-5-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide
SMILESCCN(CC)C(=O)c1cc(F)cc(-c2cc(=O)n(C)nc2-c2ccccc2Oc2ccccc2)c1
InChIInChI=1S/C28H26FN3O3/c1-4-32(5-2)28(34)20-15-19(16-21(29)17-20)24-18-26(33)31(3)30-27(24)23-13-9-10-14-25(23)35-22-11-7-6-8-12-22/h6-18H,4-5H2,1-3H3
InChIKeySBXIESVCJCIIEV-UHFFFAOYSA-N
XLogP5.53
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide
CID 140623694
N-cyclohexyl-N-methyl-3-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide
CID 140623655
methyl 1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazine-4-carboxylate
CID 140623641
2-methyl-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-6-(2-phenoxyphenyl)pyridazin-3-one
CID 90025606
N-methyl-4-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzenesulfonamide
CID 140623627
5-[4-[cyclopentyl(hydroxy)methyl]phenyl]-2-methyl-6-(2-phenoxyphenyl)pyridazin-3-one
CID 140623665
2-methyl-5-(3-morpholin-4-ylphenyl)-6-(2-phenoxyphenyl)pyridazin-3-one
CID 140623630
tert-butyl 4-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]piperidine-1-carboxylate
CID 90025783
3-(1-methyl-6-oxopyridazin-3-yl)-4-phenoxybenzoic acid
CID 90017764
1-fluoro-3-(2-phenoxyphenyl)benzene
CID 56979029
3-fluoro-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 51069150
3-(1-methyl-6-oxopyridazin-3-yl)-4-phenoxybenzamide
CID 90017256

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-fluoro-5-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide?
The IUPAC name of N,N-diethyl-3-fluoro-5-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide (CID 140623626) is N,N-diethyl-3-fluoro-5-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide.
What is the SMILES notation for N,N-diethyl-3-fluoro-5-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide?
The canonical SMILES for N,N-diethyl-3-fluoro-5-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide is CCN(CC)C(=O)c1cc(F)cc(-c2cc(=O)n(C)nc2-c2ccccc2Oc2ccccc2)c1.
What is the InChIKey of N,N-diethyl-3-fluoro-5-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide?
The InChIKey is SBXIESVCJCIIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O3/c1-4-32(5-2)28(34)20-15-19(16-21(29)17-20)24-18-26(33)31(3)30-27(24)23-13-9-10-14-25(23)35-22-11-7-6-8-12-22/h6-18H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-3-fluoro-5-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide?
N,N-diethyl-3-fluoro-5-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide has a molecular weight of 471.53 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-fluoro-5-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide is sourced from PubChem (CID 140623626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).