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

C14H16N2O4 — CID 62898935

IUPAC4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)C2COc3ccccc3O2)CCCN1
InChIInChI=1S/C14H16N2O4/c17-13-8-16(7-3-6-15-13)14(18)12-9-19-10-4-1-2-5-11(10)20-12/h1-2,4-5,12H,3,6-9H2,(H,15,17)
InChIKeyYMGHLRIIGNCKLP-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.17
Rot. Bonds1

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

4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,4-diazepan-2-one (PubChem CID 62898935) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,4-diazepan-2-one
PubChem CID62898935
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)C2COc3ccccc3O2)CCCN1
InChIInChI=1S/C14H16N2O4/c17-13-8-16(7-3-6-15-13)14(18)12-9-19-10-4-1-2-5-11(10)20-12/h1-2,4-5,12H,3,6-9H2,(H,15,17)
InChIKeyYMGHLRIIGNCKLP-UHFFFAOYSA-N
XLogP0.17
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 ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032725
[(3R)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86318992
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methanone
CID 51150235
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 97121021
2,3-dihydro-1,4-benzodioxin-3-yl-(3,3-dimethylpiperazin-1-yl)methanone
CID 79507163
2,3-dihydro-1,4-benzodioxin-3-yl-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methanone
CID 45038204
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
2,3-dihydro-1,4-benzodioxin-3-yl-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501581
4-[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-2-one
CID 35795598
[(3R)-3-(aminomethyl)piperidin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86325084

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,4-diazepan-2-one (CID 62898935) is 4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,4-diazepan-2-one is O=C1CN(C(=O)C2COc3ccccc3O2)CCCN1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,4-diazepan-2-one?
The InChIKey is YMGHLRIIGNCKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c17-13-8-16(7-3-6-15-13)14(18)12-9-19-10-4-1-2-5-11(10)20-12/h1-2,4-5,12H,3,6-9H2,(H,15,17).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,4-diazepan-2-one?
4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,4-diazepan-2-one has a molecular weight of 276.29 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 62898935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).