5,6-diethyl-3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile

C21H24FN5O — CID 133373555

IUPAC5,6-diethyl-3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile
SMILESCCc1nnc(N2CCCN(C(=O)c3cccc(F)c3)CC2)c(C#N)c1CC
InChIInChI=1S/C21H24FN5O/c1-3-17-18(14-23)20(25-24-19(17)4-2)26-9-6-10-27(12-11-26)21(28)15-7-5-8-16(22)13-15/h5,7-8,13H,3-4,6,9-12H2,1-2H3
InChIKeyQVMOEBAZFSEHMM-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.96
Rot. Bonds4

About 5,6-diethyl-3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile

5,6-diethyl-3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile (PubChem CID 133373555) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is 5,6-diethyl-3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-diethyl-3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile
PubChem CID133373555
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC Name5,6-diethyl-3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile
SMILESCCc1nnc(N2CCCN(C(=O)c3cccc(F)c3)CC2)c(C#N)c1CC
InChIInChI=1S/C21H24FN5O/c1-3-17-18(14-23)20(25-24-19(17)4-2)26-9-6-10-27(12-11-26)21(28)15-7-5-8-16(22)13-15/h5,7-8,13H,3-4,6,9-12H2,1-2H3
InChIKeyQVMOEBAZFSEHMM-UHFFFAOYSA-N
XLogP2.96
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-diethyl-3-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 133359835
3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-5,6-diethylpyridazine-4-carbonitrile
CID 133360096
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
5,6-diethyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 133373943
5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133285774
2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 38618980
[4-[5-ethyl-6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 42802540
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]acetonitrile
CID 78860879
2-[4-(3-fluorobenzoyl)piperazin-1-yl]-6,7-dimethylquinoline-3-carbonitrile
CID 1454324
1-(4-cyano-5,6-diethylpyridazin-3-yl)-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 133360980
4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
CID 133306262
(3-fluorophenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078904

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-diethyl-3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile (CID 133373555) is 5,6-diethyl-3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-diethyl-3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-diethyl-3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile is CCc1nnc(N2CCCN(C(=O)c3cccc(F)c3)CC2)c(C#N)c1CC.
What is the InChIKey of 5,6-diethyl-3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile?
The InChIKey is QVMOEBAZFSEHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O/c1-3-17-18(14-23)20(25-24-19(17)4-2)26-9-6-10-27(12-11-26)21(28)15-7-5-8-16(22)13-15/h5,7-8,13H,3-4,6,9-12H2,1-2H3.
What are the key properties of 5,6-diethyl-3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile?
5,6-diethyl-3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile has a molecular weight of 381.46 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazine-4-carbonitrile is sourced from PubChem (CID 133373555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).