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

C15H19NO3 — CID 24688672

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-4-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)C1CCNCC1
InChIInChI=1S/C15H19NO3/c17-15(11-4-6-16-7-5-11)12-2-3-13-14(10-12)19-9-1-8-18-13/h2-3,10-11,16H,1,4-9H2
InChIKeyRTEKSVQACGHRLD-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.03
Rot. Bonds2

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

3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-4-yl)methanone (PubChem CID 24688672) 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-4-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-4-yl)methanone
PubChem CID24688672
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-4-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)C1CCNCC1
InChIInChI=1S/C15H19NO3/c17-15(11-4-6-16-7-5-11)12-2-3-13-14(10-12)19-9-1-8-18-13/h2-3,10-11,16H,1,4-9H2
InChIKeyRTEKSVQACGHRLD-UHFFFAOYSA-N
XLogP2.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 43159932
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanone
CID 64866803
N-methyl-N-piperidin-4-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide;hydrochloride
CID 119443523
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-4-yloxyethanone
CID 116571072
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-3-yl)methanone
CID 116568338
(2-aminocyclopentyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 116580186
6-azaspiro[2.5]octan-2-yl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116573161
N-methyl-N-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 71642366
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-4-carboxamide
CID 98037542
(3-aminocyclopentyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116587227
6-(piperidine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43120478

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-4-yl)methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-4-yl)methanone (CID 24688672) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-4-yl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-4-yl)methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-4-yl)methanone is O=C(c1ccc2c(c1)OCCCO2)C1CCNCC1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-4-yl)methanone?
The InChIKey is RTEKSVQACGHRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c17-15(11-4-6-16-7-5-11)12-2-3-13-14(10-12)19-9-1-8-18-13/h2-3,10-11,16H,1,4-9H2.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-4-yl)methanone?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-4-yl)methanone has a molecular weight of 261.32 g/mol, XLogP of 2.03, 2 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(piperidin-4-yl)methanone is sourced from PubChem (CID 24688672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).