2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one

C19H24N4O3 — CID 45229995

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
SMILESCN1CCCN(c2cnn(CC3COc4ccccc4O3)c(=O)c2)CC1
InChIInChI=1S/C19H24N4O3/c1-21-7-4-8-22(10-9-21)15-11-19(24)23(20-12-15)13-16-14-25-17-5-2-3-6-18(17)26-16/h2-3,5-6,11-12,16H,4,7-10,13-14H2,1H3
InChIKeyBYHWYCJTYKWOMX-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.23
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one (PubChem CID 45229995) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
PubChem CID45229995
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
SMILESCN1CCCN(c2cnn(CC3COc4ccccc4O3)c(=O)c2)CC1
InChIInChI=1S/C19H24N4O3/c1-21-7-4-8-22(10-9-21)15-11-19(24)23(20-12-15)13-16-14-25-17-5-2-3-6-18(17)26-16/h2-3,5-6,11-12,16H,4,7-10,13-14H2,1H3
InChIKeyBYHWYCJTYKWOMX-UHFFFAOYSA-N
XLogP1.23
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one (CID 45229995) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one is CN1CCCN(c2cnn(CC3COc4ccccc4O3)c(=O)c2)CC1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one?
The InChIKey is BYHWYCJTYKWOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-21-7-4-8-22(10-9-21)15-11-19(24)23(20-12-15)13-16-14-25-17-5-2-3-6-18(17)26-16/h2-3,5-6,11-12,16H,4,7-10,13-14H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one has a molecular weight of 356.43 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one is sourced from PubChem (CID 45229995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).