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

C23H21FN6O — CID 134801603

IUPAC(4-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIInChI=1S/C23H21FN6O/c24-19-9-7-18(8-10-19)23(31)29-14-4-13-28(15-16-29)21-12-11-20-25-26-22(30(20)27-21)17-5-2-1-3-6-17/h1-3,5-12H,4,13-16H2
InChIKeyIAKSKXFOHCUTKG-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.28
Rot. Bonds3

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

(4-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 134801603) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
PubChem CID134801603
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name(4-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIInChI=1S/C23H21FN6O/c24-19-9-7-18(8-10-19)23(31)29-14-4-13-28(15-16-29)21-12-11-20-25-26-22(30(20)27-21)17-5-2-1-3-6-17/h1-3,5-12H,4,13-16H2
InChIKeyIAKSKXFOHCUTKG-UHFFFAOYSA-N
XLogP3.28
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-fluorophenyl)-[4-(3-phenyl-[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-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134801416
(3-fluorophenyl)-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone
CID 122175954
(3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134802467
cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134802545
2-methoxy-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone
CID 134801591
[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 47060299
cyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 139027436
tert-butyl 4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate
CID 102033866
3-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 122175944
N-phenyl-4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepane-1-carboxamide
CID 138988698
(3-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
CID 20878041
4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-propan-2-ylpiperazine-1-carbothioamide
CID 6622899

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone (CID 134801603) is (4-fluorophenyl)-[4-(3-phenyl-[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-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc(F)cc1)N1CCCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1.
What is the InChIKey of (4-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is IAKSKXFOHCUTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O/c24-19-9-7-18(8-10-19)23(31)29-14-4-13-28(15-16-29)21-12-11-20-25-26-22(30(20)27-21)17-5-2-1-3-6-17/h1-3,5-12H,4,13-16H2.
What are the key properties of (4-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone?
(4-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 416.46 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 134801603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).