(4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone

C12H17N3O2 — CID 107405992

IUPAC(4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone
SMILESCC1(O)CCCN(C(=O)c2ccnnc2)CC1
InChIInChI=1S/C12H17N3O2/c1-12(17)4-2-7-15(8-5-12)11(16)10-3-6-13-14-9-10/h3,6,9,17H,2,4-5,7-8H2,1H3
InChIKeyGSQCASOGMDHZPH-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.85
Rot. Bonds1

About (4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone

(4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone (PubChem CID 107405992) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name(4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone
PubChem CID107405992
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone
SMILESCC1(O)CCCN(C(=O)c2ccnnc2)CC1
InChIInChI=1S/C12H17N3O2/c1-12(17)4-2-7-15(8-5-12)11(16)10-3-6-13-14-9-10/h3,6,9,17H,2,4-5,7-8H2,1H3
InChIKeyGSQCASOGMDHZPH-UHFFFAOYSA-N
XLogP0.85
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-hydroxy-4-methylazepan-1-yl)-(5-methyl-3-pyridinyl)methanone
CID 107406442
(4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone
CID 107408930
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone
CID 107406591
(3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403478
[4-(aminomethyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403497
(3-hydroxy-3-methylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 115875110
(4-methylpiperazin-1-yl)-pyridazin-4-ylmethanone
CID 112702155
(3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404892
(3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406157
1,3-benzodioxol-5-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406160
(4-hydroxy-4-methylpiperidin-1-yl)-[4-(methylamino)phenyl]methanone
CID 81109311
(2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406239

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone?
The IUPAC name of (4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone (CID 107405992) is (4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone.
What is the SMILES notation for (4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone?
The canonical SMILES for (4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone is CC1(O)CCCN(C(=O)c2ccnnc2)CC1.
What is the InChIKey of (4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone?
The InChIKey is GSQCASOGMDHZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-12(17)4-2-7-15(8-5-12)11(16)10-3-6-13-14-9-10/h3,6,9,17H,2,4-5,7-8H2,1H3.
What are the key properties of (4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone?
(4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone has a molecular weight of 235.29 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4-methylazepan-1-yl)-pyridazin-4-ylmethanone is sourced from PubChem (CID 107405992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).