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

C18H21FN6 — CID 176502925

IUPAC8-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1cc(N2CCCN(Cc3ccccc3F)CC2)c2nncn2n1
InChIInChI=1S/C18H21FN6/c1-14-11-17(18-21-20-13-25(18)22-14)24-8-4-7-23(9-10-24)12-15-5-2-3-6-16(15)19/h2-3,5-6,11,13H,4,7-10,12H2,1H3
InChIKeyRQKHIRYHOVYFFA-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.28
Rot. Bonds3

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

8-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 176502925) has the molecular formula C18H21FN6 and a molecular weight of 340.41 g/mol. Its IUPAC name is 8-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name8-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID176502925
Molecular FormulaC18H21FN6
Molecular Weight340.41 g/mol
Exact Mass340.18
IUPAC Name8-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1cc(N2CCCN(Cc3ccccc3F)CC2)c2nncn2n1
InChIInChI=1S/C18H21FN6/c1-14-11-17(18-21-20-13-25(18)22-14)24-8-4-7-23(9-10-24)12-15-5-2-3-6-16(15)19/h2-3,5-6,11,13H,4,7-10,12H2,1H3
InChIKeyRQKHIRYHOVYFFA-UHFFFAOYSA-N
XLogP2.28
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-methyl-8-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 176503005
N,N-dimethyl-2-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)piperazin-1-yl]acetamide
CID 176506057
5-chloro-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one
CID 51103947
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(2-fluorophenyl)methyl]piperazine
CID 90507602
5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline
CID 57087353
[1-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)piperidin-4-yl]-pyridin-2-ylmethanol
CID 176502793
1-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)-4-[(2-fluorophenyl)methyl]piperazine
CID 90508069
2-[(1R)-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
CID 95256306
1-(2-bromoethyl)-4-[(2-fluorophenyl)methyl]piperazine
CID 80674131
N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
CID 176500547
4-cyclopropyl-6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-methylpyrimidine
CID 163344168
5-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 46960716

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 8-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 176502925) is 8-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 8-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 8-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine is Cc1cc(N2CCCN(Cc3ccccc3F)CC2)c2nncn2n1.
What is the InChIKey of 8-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is RQKHIRYHOVYFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6/c1-14-11-17(18-21-20-13-25(18)22-14)24-8-4-7-23(9-10-24)12-15-5-2-3-6-16(15)19/h2-3,5-6,11,13H,4,7-10,12H2,1H3.
What are the key properties of 8-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
8-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 340.41 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 176502925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).