1,4-diazepan-1-yl-[6-(3-methyl-2H-indazol-5-yl)pyridazin-3-yl]methanone

C18H20N6O — CID 167955938

IUPAC1,4-diazepan-1-yl-[6-(3-methyl-2H-indazol-5-yl)pyridazin-3-yl]methanone
SMILESCc1[nH]nc2ccc(-c3ccc(C(=O)N4CCCNCC4)nn3)cc12
InChIInChI=1S/C18H20N6O/c1-12-14-11-13(3-4-16(14)22-20-12)15-5-6-17(23-21-15)18(25)24-9-2-7-19-8-10-24/h3-6,11,19H,2,7-10H2,1H3,(H,20,22)
InChIKeyWGGVQAVDFBAJMF-UHFFFAOYSA-N
MW336.40 g/mol
LogP1.76
Rot. Bonds2

About 1,4-diazepan-1-yl-[6-(3-methyl-2H-indazol-5-yl)pyridazin-3-yl]methanone

1,4-diazepan-1-yl-[6-(3-methyl-2H-indazol-5-yl)pyridazin-3-yl]methanone (PubChem CID 167955938) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[6-(3-methyl-2H-indazol-5-yl)pyridazin-3-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[6-(3-methyl-2H-indazol-5-yl)pyridazin-3-yl]methanone
PubChem CID167955938
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name1,4-diazepan-1-yl-[6-(3-methyl-2H-indazol-5-yl)pyridazin-3-yl]methanone
SMILESCc1[nH]nc2ccc(-c3ccc(C(=O)N4CCCNCC4)nn3)cc12
InChIInChI=1S/C18H20N6O/c1-12-14-11-13(3-4-16(14)22-20-12)15-5-6-17(23-21-15)18(25)24-9-2-7-19-8-10-24/h3-6,11,19H,2,7-10H2,1H3,(H,20,22)
InChIKeyWGGVQAVDFBAJMF-UHFFFAOYSA-N
XLogP1.76
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1,4-diazepan-1-yl-[6-(3-methyl-2H-indazol-5-yl)pyridazin-3-yl]methanone with MolForge

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Related Compounds

[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-piperazin-1-ylmethanone
CID 137464824
[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride
CID 154909571
1,4-diazepan-1-yl-(6-fluoroquinolin-2-yl)methanone
CID 110464458
azepan-1-yl-(6-phenylpyridazin-3-yl)methanone
CID 113200597
[6-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyrazin-2-yl]-piperazin-1-ylmethanone
CID 66555424
[6-(2-chlorophenyl)sulfanylpyridazin-3-yl]-(1,4-diazepan-1-yl)methanone
CID 119417617
1,4-diazepan-1-yl-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone
CID 119416604
1,4-diazepan-1-yl-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 119415283
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(1,4-diazepan-1-yl)methanone
CID 119414620
piperazin-1-yl-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 82509447
1,4-diazepan-1-yl-(2,6-dimethylquinolin-3-yl)methanone
CID 46996879
6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid
CID 61402777

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[6-(3-methyl-2H-indazol-5-yl)pyridazin-3-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[6-(3-methyl-2H-indazol-5-yl)pyridazin-3-yl]methanone (CID 167955938) is 1,4-diazepan-1-yl-[6-(3-methyl-2H-indazol-5-yl)pyridazin-3-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[6-(3-methyl-2H-indazol-5-yl)pyridazin-3-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[6-(3-methyl-2H-indazol-5-yl)pyridazin-3-yl]methanone is Cc1[nH]nc2ccc(-c3ccc(C(=O)N4CCCNCC4)nn3)cc12.
What is the InChIKey of 1,4-diazepan-1-yl-[6-(3-methyl-2H-indazol-5-yl)pyridazin-3-yl]methanone?
The InChIKey is WGGVQAVDFBAJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-12-14-11-13(3-4-16(14)22-20-12)15-5-6-17(23-21-15)18(25)24-9-2-7-19-8-10-24/h3-6,11,19H,2,7-10H2,1H3,(H,20,22).
What are the key properties of 1,4-diazepan-1-yl-[6-(3-methyl-2H-indazol-5-yl)pyridazin-3-yl]methanone?
1,4-diazepan-1-yl-[6-(3-methyl-2H-indazol-5-yl)pyridazin-3-yl]methanone has a molecular weight of 336.40 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[6-(3-methyl-2H-indazol-5-yl)pyridazin-3-yl]methanone is sourced from PubChem (CID 167955938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).