6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]pyridazin-3-one

C21H20N2O3 — CID 146083867

IUPAC6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]pyridazin-3-one
SMILESCc1ccccc1Cn1nc(-c2ccc3c(c2)OCCCO3)ccc1=O
InChIInChI=1S/C21H20N2O3/c1-15-5-2-3-6-17(15)14-23-21(24)10-8-18(22-23)16-7-9-19-20(13-16)26-12-4-11-25-19/h2-3,5-10,13H,4,11-12,14H2,1H3
InChIKeyKOMBOGCBJNADFZ-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.43
Rot. Bonds3

About 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]pyridazin-3-one

6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]pyridazin-3-one (PubChem CID 146083867) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]pyridazin-3-one
PubChem CID146083867
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]pyridazin-3-one
SMILESCc1ccccc1Cn1nc(-c2ccc3c(c2)OCCCO3)ccc1=O
InChIInChI=1S/C21H20N2O3/c1-15-5-2-3-6-17(15)14-23-21(24)10-8-18(22-23)16-7-9-19-20(13-16)26-12-4-11-25-19/h2-3,5-10,13H,4,11-12,14H2,1H3
InChIKeyKOMBOGCBJNADFZ-UHFFFAOYSA-N
XLogP3.43
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]pyridazin-3-one?
The IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]pyridazin-3-one (CID 146083867) is 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]pyridazin-3-one?
The canonical SMILES for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]pyridazin-3-one is Cc1ccccc1Cn1nc(-c2ccc3c(c2)OCCCO3)ccc1=O.
What is the InChIKey of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]pyridazin-3-one?
The InChIKey is KOMBOGCBJNADFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-15-5-2-3-6-17(15)14-23-21(24)10-8-18(22-23)16-7-9-19-20(13-16)26-12-4-11-25-19/h2-3,5-10,13H,4,11-12,14H2,1H3.
What are the key properties of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]pyridazin-3-one?
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]pyridazin-3-one has a molecular weight of 348.40 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-methylphenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 146083867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).