N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C20H16FN5O2 — CID 133425100

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFc1ccccc1-c1nnc2ccc(Nc3ccc4c(c3)OCCCO4)nn12
InChIInChI=1S/C20H16FN5O2/c21-15-5-2-1-4-14(15)20-24-23-19-9-8-18(25-26(19)20)22-13-6-7-16-17(12-13)28-11-3-10-27-16/h1-2,4-9,12H,3,10-11H2,(H,22,25)
InChIKeyFETCKDWUIRWZLA-UHFFFAOYSA-N
MW377.38 g/mol
LogP3.84
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133425100) has the molecular formula C20H16FN5O2 and a molecular weight of 377.38 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133425100
Molecular FormulaC20H16FN5O2
Molecular Weight377.38 g/mol
Exact Mass377.13
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFc1ccccc1-c1nnc2ccc(Nc3ccc4c(c3)OCCCO4)nn12
InChIInChI=1S/C20H16FN5O2/c21-15-5-2-1-4-14(15)20-24-23-19-9-8-18(25-26(19)20)22-13-6-7-16-17(12-13)28-11-3-10-27-16/h1-2,4-9,12H,3,10-11H2,(H,22,25)
InChIKeyFETCKDWUIRWZLA-UHFFFAOYSA-N
XLogP3.84
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine with MolForge

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Related Compounds

N-(1,2-dimethylbenzimidazol-5-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133428180
[1-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]cyclopentyl]methanol
CID 133429502
3-(2-fluorophenyl)-N-[3-(trifluoromethyl)cyclohexyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133333824
N-(2-cyclopropyloxan-4-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 127878745
3-(2-fluorophenyl)-N-[(2-piperidin-1-ylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133439655
3-(2-fluorophenyl)-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 47072263
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 16507039
methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridazine-3-carboxylate
CID 167970549
N'-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-quinolin-2-ylethane-1,2-diamine
CID 133309787
(2S)-2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butan-1-ol
CID 133434777
N-[2-(2,2-dimethylmorpholin-4-yl)ethyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 126768636
6-(3,4-difluoroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazine-3-carboxamide
CID 109130191

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133425100) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Fc1ccccc1-c1nnc2ccc(Nc3ccc4c(c3)OCCCO4)nn12.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is FETCKDWUIRWZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2/c21-15-5-2-1-4-14(15)20-24-23-19-9-8-18(25-26(19)20)22-13-6-7-16-17(12-13)28-11-3-10-27-16/h1-2,4-9,12H,3,10-11H2,(H,22,25).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 377.38 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133425100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).