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

C18H19FN6O — CID 134801416

IUPAC(4-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1nnc2ccc(N3CCCN(C(=O)c4ccc(F)cc4)CC3)nn12
InChIInChI=1S/C18H19FN6O/c1-13-20-21-16-7-8-17(22-25(13)16)23-9-2-10-24(12-11-23)18(26)14-3-5-15(19)6-4-14/h3-8H,2,9-12H2,1H3
InChIKeyMOJBVKSVHBKZGX-UHFFFAOYSA-N
MW354.39 g/mol
LogP1.92
Rot. Bonds2

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

(4-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 134801416) has the molecular formula C18H19FN6O and a molecular weight of 354.39 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
PubChem CID134801416
Molecular FormulaC18H19FN6O
Molecular Weight354.39 g/mol
Exact Mass354.16
IUPAC Name(4-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1nnc2ccc(N3CCCN(C(=O)c4ccc(F)cc4)CC3)nn12
InChIInChI=1S/C18H19FN6O/c1-13-20-21-16-7-8-17(22-25(13)16)23-9-2-10-24(12-11-23)18(26)14-3-5-15(19)6-4-14/h3-8H,2,9-12H2,1H3
InChIKeyMOJBVKSVHBKZGX-UHFFFAOYSA-N
XLogP1.92
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134801603
(3-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
CID 20878041
3-methyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 869579
(3-fluorophenyl)-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone
CID 122175954
[(1S,2R)-2-aminocyclopentyl]-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
CID 124696197
4-fluoro-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
CID 134801995
2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081364
(4-bromophenyl)-[4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
CID 166200852
6-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 42111553
(3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134802467
[4-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 133489340
(4-fluorophenyl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 108753221

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone (CID 134801416) is (4-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone is Cc1nnc2ccc(N3CCCN(C(=O)c4ccc(F)cc4)CC3)nn12.
What is the InChIKey of (4-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is MOJBVKSVHBKZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O/c1-13-20-21-16-7-8-17(22-25(13)16)23-9-2-10-24(12-11-23)18(26)14-3-5-15(19)6-4-14/h3-8H,2,9-12H2,1H3.
What are the key properties of (4-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone?
(4-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 354.39 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 134801416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).