6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxy-1H-1,3,5-triazin-2-one

C13H13N3O4 — CID 106515179

IUPAC6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxy-1H-1,3,5-triazin-2-one
SMILESCOc1nc(-c2ccc3c(c2)OCCCO3)[nH]c(=O)n1
InChIInChI=1S/C13H13N3O4/c1-18-13-15-11(14-12(17)16-13)8-3-4-9-10(7-8)20-6-2-5-19-9/h3-4,7H,2,5-6H2,1H3,(H,14,15,16,17)
InChIKeyCAGWCGDRFHCKCJ-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.00
Rot. Bonds2

About 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxy-1H-1,3,5-triazin-2-one

6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxy-1H-1,3,5-triazin-2-one (PubChem CID 106515179) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxy-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxy-1H-1,3,5-triazin-2-one
PubChem CID106515179
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxy-1H-1,3,5-triazin-2-one
SMILESCOc1nc(-c2ccc3c(c2)OCCCO3)[nH]c(=O)n1
InChIInChI=1S/C13H13N3O4/c1-18-13-15-11(14-12(17)16-13)8-3-4-9-10(7-8)20-6-2-5-19-9/h3-4,7H,2,5-6H2,1H3,(H,14,15,16,17)
InChIKeyCAGWCGDRFHCKCJ-UHFFFAOYSA-N
XLogP1.00
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxy-1H-1,3,5-triazin-2-one with MolForge

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Related Compounds

6-(3-cyclobutylphenyl)-4-methoxy-1H-1,3,5-triazin-2-one
CID 106522452
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136692107
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethyl-1H-pyridazin-6-one
CID 106515201
4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine
CID 62857159
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole
CID 82115637
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazin-2-one
CID 112558898
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine
CID 72917543
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-difluoro-1H-benzimidazole
CID 115911892
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrimidine-2-thione
CID 106515203
7-naphthalen-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 22299009
7-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 61097278
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol
CID 984001

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxy-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxy-1H-1,3,5-triazin-2-one (CID 106515179) is 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxy-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxy-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxy-1H-1,3,5-triazin-2-one is COc1nc(-c2ccc3c(c2)OCCCO3)[nH]c(=O)n1.
What is the InChIKey of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxy-1H-1,3,5-triazin-2-one?
The InChIKey is CAGWCGDRFHCKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-18-13-15-11(14-12(17)16-13)8-3-4-9-10(7-8)20-6-2-5-19-9/h3-4,7H,2,5-6H2,1H3,(H,14,15,16,17).
What are the key properties of 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxy-1H-1,3,5-triazin-2-one?
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxy-1H-1,3,5-triazin-2-one has a molecular weight of 275.26 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxy-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 106515179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).