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

C15H21NO2 — CID 80503780

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane
SMILESc1cc2c(cc1C1CCCNCC1)OCCCO2
InChIInChI=1S/C15H21NO2/c1-3-12(6-8-16-7-1)13-4-5-14-15(11-13)18-10-2-9-17-14/h4-5,11-12,16H,1-3,6-10H2
InChIKeyYROCVMFYOMAZOD-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.70
Rot. Bonds1

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

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane (PubChem CID 80503780) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane
PubChem CID80503780
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane
SMILESc1cc2c(cc1C1CCCNCC1)OCCCO2
InChIInChI=1S/C15H21NO2/c1-3-12(6-8-16-7-1)13-4-5-14-15(11-13)18-10-2-9-17-14/h4-5,11-12,16H,1-3,6-10H2
InChIKeyYROCVMFYOMAZOD-UHFFFAOYSA-N
XLogP2.70
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane
CID 80503800
3-(1,3-benzodioxol-5-yl)piperidine
CID 66727486
4-(4-cyclohexylphenyl)azepane
CID 82300190
3-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidine
CID 82281355
(4R)-4-(4-fluorophenyl)azepane;5-methoxy-1,3-benzodioxole
CID 143402043
4-spiro[1,3-benzodioxole-2,1'-cyclobutane]-5-ylpiperidine
CID 117365382
(3R)-3-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidine
CID 96748686
4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)piperidine
CID 117470326
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-4-yl)methanone
CID 24688672
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylcyclohexan-1-amine
CID 82295861
4-(3-piperidin-4-ylphenyl)piperidine
CID 91123464
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-4-carboxamide
CID 98037542

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane (CID 80503780) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane is c1cc2c(cc1C1CCCNCC1)OCCCO2.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane?
The InChIKey is YROCVMFYOMAZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-12(6-8-16-7-1)13-4-5-14-15(11-13)18-10-2-9-17-14/h4-5,11-12,16H,1-3,6-10H2.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane has a molecular weight of 247.34 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane is sourced from PubChem (CID 80503780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).