3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazin-2-one

C13H12N2O3 — CID 112558898

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H12N2O3/c16-13-12(14-4-5-15-13)9-2-3-10-11(8-9)18-7-1-6-17-10/h2-5,8H,1,6-7H2,(H,15,16)
InChIKeyJWXUNVNULCTTIV-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.60
Rot. Bonds1

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

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazin-2-one (PubChem CID 112558898) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazin-2-one
PubChem CID112558898
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H12N2O3/c16-13-12(14-4-5-15-13)9-2-3-10-11(8-9)18-7-1-6-17-10/h2-5,8H,1,6-7H2,(H,15,16)
InChIKeyJWXUNVNULCTTIV-UHFFFAOYSA-N
XLogP1.60
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethyl-1H-pyridazin-6-one
CID 106515201
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136692107
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1H-pyrimidin-6-one
CID 136692126
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-2-carboxylic acid
CID 79325530
5-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
CID 82135440
2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine
CID 79072757
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-carboxylic acid
CID 94700016
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole
CID 82115637
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
CID 82129027
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxylic acid
CID 82089170
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid
CID 82295006
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82124091

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazin-2-one?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazin-2-one (CID 112558898) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazin-2-one.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazin-2-one?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazin-2-one is O=c1[nH]ccnc1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazin-2-one?
The InChIKey is JWXUNVNULCTTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c16-13-12(14-4-5-15-13)9-2-3-10-11(8-9)18-7-1-6-17-10/h2-5,8H,1,6-7H2,(H,15,16).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazin-2-one?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazin-2-one has a molecular weight of 244.25 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazin-2-one is sourced from PubChem (CID 112558898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).