3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-methylpiperazin-1-yl)methanone

C15H20N2O3 — CID 119579450

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-methylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc3c(c2)OCCCO3)CCN1
InChIInChI=1S/C15H20N2O3/c1-11-10-17(6-5-16-11)15(18)12-3-4-13-14(9-12)20-8-2-7-19-13/h3-4,9,11,16H,2,5-8,10H2,1H3
InChIKeyXMKKZAYXZWFYNV-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.28
Rot. Bonds1

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-methylpiperazin-1-yl)methanone

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-methylpiperazin-1-yl)methanone (PubChem CID 119579450) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-methylpiperazin-1-yl)methanone
PubChem CID119579450
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-methylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc3c(c2)OCCCO3)CCN1
InChIInChI=1S/C15H20N2O3/c1-11-10-17(6-5-16-11)15(18)12-3-4-13-14(9-12)20-8-2-7-19-13/h3-4,9,11,16H,2,5-8,10H2,1H3
InChIKeyXMKKZAYXZWFYNV-UHFFFAOYSA-N
XLogP1.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410251
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-hydroxypiperidin-1-yl)methanone
CID 43393312
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 122147828
(4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 113397126
1,3-dihydro-2-benzofuran-5-yl-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579585
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580584
(6-bromonaphthalen-2-yl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 115353693
(4-fluoro-3-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65417667
(3,4-dimethoxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428147
(3-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 82875734
(3-bromo-4-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 102612021
1-[4-(3-methylpiperazine-1-carbonyl)phenyl]ethanone;hydrochloride
CID 119576231

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-methylpiperazin-1-yl)methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-methylpiperazin-1-yl)methanone (CID 119579450) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-methylpiperazin-1-yl)methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-methylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc3c(c2)OCCCO3)CCN1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-methylpiperazin-1-yl)methanone?
The InChIKey is XMKKZAYXZWFYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11-10-17(6-5-16-11)15(18)12-3-4-13-14(9-12)20-8-2-7-19-13/h3-4,9,11,16H,2,5-8,10H2,1H3.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-methylpiperazin-1-yl)methanone?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-methylpiperazin-1-yl)methanone has a molecular weight of 276.34 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 119579450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).