8-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine

C19H23FN6 — CID 176506081

IUPAC8-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)c1cc(N2CCCN(c3ccc(F)cc3)CC2)c2nncn2n1
InChIInChI=1S/C19H23FN6/c1-14(2)17-12-18(19-22-21-13-26(19)23-17)25-9-3-8-24(10-11-25)16-6-4-15(20)5-7-16/h4-7,12-14H,3,8-11H2,1-2H3
InChIKeyHTFGQPQPFLWCTR-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.10
Rot. Bonds3

About 8-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine

8-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 176506081) has the molecular formula C19H23FN6 and a molecular weight of 354.43 g/mol. Its IUPAC name is 8-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name8-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID176506081
Molecular FormulaC19H23FN6
Molecular Weight354.43 g/mol
Exact Mass354.20
IUPAC Name8-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)c1cc(N2CCCN(c3ccc(F)cc3)CC2)c2nncn2n1
InChIInChI=1S/C19H23FN6/c1-14(2)17-12-18(19-22-21-13-26(19)23-17)25-9-3-8-24(10-11-25)16-6-4-15(20)5-7-16/h4-7,12-14H,3,8-11H2,1-2H3
InChIKeyHTFGQPQPFLWCTR-UHFFFAOYSA-N
XLogP3.10
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

1-ethyl-4-[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]-1,4-diazepane
CID 126749808
ethane;1-(4-fluorophenyl)-4-propan-2-ylpiperazine
CID 144656780
8-(4-ethylpiperazin-1-yl)-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 39861282
2-(5-butan-2-yl-3-propan-2-ylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 70974292
4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 87029858
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-propan-2-ylpropan-1-amine
CID 62425501
N,N-diethyl-3-[4-(4-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112955669
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
CID 86962997
ethane;1-(4-fluorophenyl)-1,4-diazepane
CID 168950071
1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 87015648
1-(4-fluorophenyl)-4-sulfanylpiperazine
CID 123797629
4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
CID 56897686

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 8-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine (CID 176506081) is 8-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 8-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 8-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine is CC(C)c1cc(N2CCCN(c3ccc(F)cc3)CC2)c2nncn2n1.
What is the InChIKey of 8-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is HTFGQPQPFLWCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6/c1-14(2)17-12-18(19-22-21-13-26(19)23-17)25-9-3-8-24(10-11-25)16-6-4-15(20)5-7-16/h4-7,12-14H,3,8-11H2,1-2H3.
What are the key properties of 8-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine?
8-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 354.43 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 176506081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).