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

C15H19NO3 — CID 2814667

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)N1CCCCC1
InChIInChI=1S/C15H19NO3/c17-15(16-7-2-1-3-8-16)12-5-6-13-14(11-12)19-10-4-9-18-13/h5-6,11H,1-4,7-10H2
InChIKeyVHEBDRSABCSVIP-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.47
Rot. Bonds1

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

3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-1-yl)methanone (PubChem CID 2814667) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-1-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-1-yl)methanone
PubChem CID2814667
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)N1CCCCC1
InChIInChI=1S/C15H19NO3/c17-15(16-7-2-1-3-8-16)12-5-6-13-14(11-12)19-10-4-9-18-13/h5-6,11H,1-4,7-10H2
InChIKeyVHEBDRSABCSVIP-UHFFFAOYSA-N
XLogP2.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CX-546
CID 2890
1-Benzyl-4-(4-ethoxybenzoyl)piperazine
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Pyrrolidine, 1-(1,3-benzodioxol-5-ylcarbonyl)-
CID 785832

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-1-yl)methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-1-yl)methanone (CID 2814667) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-1-yl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-1-yl)methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-1-yl)methanone is O=C(c1ccc2c(c1)OCCCO2)N1CCCCC1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-1-yl)methanone?
The InChIKey is VHEBDRSABCSVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c17-15(16-7-2-1-3-8-16)12-5-6-13-14(11-12)19-10-4-9-18-13/h5-6,11H,1-4,7-10H2.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-1-yl)methanone?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-1-yl)methanone has a molecular weight of 261.32 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-1-yl)methanone is sourced from PubChem (CID 2814667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).