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

C14H16O3 — CID 43159932

IUPACcyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)C1CCC1
InChIInChI=1S/C14H16O3/c15-14(10-3-1-4-10)11-5-6-12-13(9-11)17-8-2-7-16-12/h5-6,9-10H,1-4,7-8H2
InChIKeyACYCQEBQALOZNV-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.83
Rot. Bonds2

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

cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (PubChem CID 43159932) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone.

Molecular Properties

Compound Namecyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
PubChem CID43159932
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namecyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)C1CCC1
InChIInChI=1S/C14H16O3/c15-14(10-3-1-4-10)11-5-6-12-13(9-11)17-8-2-7-16-12/h5-6,9-10H,1-4,7-8H2
InChIKeyACYCQEBQALOZNV-UHFFFAOYSA-N
XLogP2.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-4-yl)methanone
CID 24688672
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
(2-aminocyclopentyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 116580186
(E)-3-cyclobutyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoic acid
CID 82306824
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanone
CID 64866803
cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809302
(3-aminocyclopentyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116587227
cis-(1S,2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)cyclohexane-1-carboxylic acid
CID 26595670
4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-N-(oxolan-2-ylmethyl)piperidine-1-carbothioamide
CID 3223583
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(oxan-2-ylmethyl)piperidin-4-yl]methanone
CID 134051169
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410251
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(9H-fluoren-9-yl)piperidin-4-yl]methanone
CID 52679341

Frequently Asked Questions

What is the IUPAC name of cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The IUPAC name of cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (CID 43159932) is cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone.
What is the SMILES notation for cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The canonical SMILES for cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone is O=C(c1ccc2c(c1)OCCCO2)C1CCC1.
What is the InChIKey of cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The InChIKey is ACYCQEBQALOZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c15-14(10-3-1-4-10)11-5-6-12-13(9-11)17-8-2-7-16-12/h5-6,9-10H,1-4,7-8H2.
What are the key properties of cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone has a molecular weight of 232.28 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone is sourced from PubChem (CID 43159932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).