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

C13H16N2O3 — CID 115370868

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-diazinan-2-one
SMILESO=C1NCCCN1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H16N2O3/c16-13-14-5-1-6-15(13)10-3-4-11-12(9-10)18-8-2-7-17-11/h3-4,9H,1-2,5-8H2,(H,14,16)
InChIKeyKUGSHMJTOKBRPW-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.77
Rot. Bonds1

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-diazinan-2-one (PubChem CID 115370868) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-diazinan-2-one
PubChem CID115370868
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-diazinan-2-one
SMILESO=C1NCCCN1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H16N2O3/c16-13-14-5-1-6-15(13)10-3-4-11-12(9-10)18-8-2-7-17-11/h3-4,9H,1-2,5-8H2,(H,14,16)
InChIKeyKUGSHMJTOKBRPW-UHFFFAOYSA-N
XLogP1.77
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-1,3-diazinan-2-one
CID 115370915
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-2,3-dione
CID 54972758
N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 110666657
1-(4-aminophenyl)-1,3-diazinan-2-one;hydrochloride
CID 69400856
4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-2-one
CID 117005141
1-(4-piperazin-1-ylphenyl)-1,3-diazinan-2-one
CID 82514207
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-quinoxaline
CID 117006773
1-[4-(bromomethyl)phenyl]-1,3-diazinan-2-one
CID 153379314
1-(4-chloro-3-methoxyphenyl)-1,3-diazinan-2-one
CID 107623725
1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-2-imine
CID 54966801
3-(1,2,3,4-tetrahydroquinolin-6-yl)-1,3-oxazinan-2-one
CID 62635265
4-(1,3-benzodioxol-5-yl)morpholine-2,3-dione
CID 117005555

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-diazinan-2-one?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-diazinan-2-one (CID 115370868) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-diazinan-2-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-diazinan-2-one?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-diazinan-2-one is O=C1NCCCN1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-diazinan-2-one?
The InChIKey is KUGSHMJTOKBRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-13-14-5-1-6-15(13)10-3-4-11-12(9-10)18-8-2-7-17-11/h3-4,9H,1-2,5-8H2,(H,14,16).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-diazinan-2-one?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-diazinan-2-one has a molecular weight of 248.28 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-diazinan-2-one is sourced from PubChem (CID 115370868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).