1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one

C14H16N2O4 — CID 62046592

IUPAC1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2cccc3c2OCCO3)CCN1
InChIInChI=1S/C14H16N2O4/c17-12-4-6-16(7-5-15-12)14(18)10-2-1-3-11-13(10)20-9-8-19-11/h1-3H,4-9H2,(H,15,17)
InChIKeyCPHIXEASIGKMPE-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.42
Rot. Bonds1

About 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one

1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one (PubChem CID 62046592) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one
PubChem CID62046592
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2cccc3c2OCCO3)CCN1
InChIInChI=1S/C14H16N2O4/c17-12-4-6-16(7-5-15-12)14(18)10-2-1-3-11-13(10)20-9-8-19-11/h1-3H,4-9H2,(H,15,17)
InChIKeyCPHIXEASIGKMPE-UHFFFAOYSA-N
XLogP0.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one (CID 62046592) is 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one is O=C1CCN(C(=O)c2cccc3c2OCCO3)CCN1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one?
The InChIKey is CPHIXEASIGKMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c17-12-4-6-16(7-5-15-12)14(18)10-2-1-3-11-13(10)20-9-8-19-11/h1-3H,4-9H2,(H,15,17).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one?
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one has a molecular weight of 276.29 g/mol, XLogP of 0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 62046592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).