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

C15H21NO3 — CID 103982844

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepan-4-ol
SMILESOC1(c2ccc3c(c2)OCCCO3)CCCNCC1
InChIInChI=1S/C15H21NO3/c17-15(5-1-7-16-8-6-15)12-3-4-13-14(11-12)19-10-2-9-18-13/h3-4,11,16-17H,1-2,5-10H2
InChIKeyHPXVMBLHEDLJML-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.81
Rot. Bonds1

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

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepan-4-ol (PubChem CID 103982844) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepan-4-ol.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepan-4-ol
PubChem CID103982844
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepan-4-ol
SMILESOC1(c2ccc3c(c2)OCCCO3)CCCNCC1
InChIInChI=1S/C15H21NO3/c17-15(5-1-7-16-8-6-15)12-3-4-13-14(11-12)19-10-2-9-18-13/h3-4,11,16-17H,1-2,5-10H2
InChIKeyHPXVMBLHEDLJML-UHFFFAOYSA-N
XLogP1.81
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-ol
CID 55213394
3-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-ol
CID 63586788
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171963021
[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropyl]methanol
CID 116963432
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171963019
4-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine
CID 59446722
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethoxycyclobutan-1-ol
CID 106823257
4-(3,4-dihydro-2H-chromen-8-yl)azepan-4-ol
CID 114743718
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylpyrrolidine
CID 66465345
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-fluoropyrrolidine
CID 83822992
4-(1,3-benzodioxol-5-yl)-4-fluoropiperidine
CID 83822990
4-(3,4-difluorophenyl)piperidin-4-ol;hydrochloride
CID 129319882

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepan-4-ol?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepan-4-ol (CID 103982844) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepan-4-ol.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepan-4-ol?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepan-4-ol is OC1(c2ccc3c(c2)OCCCO3)CCCNCC1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepan-4-ol?
The InChIKey is HPXVMBLHEDLJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c17-15(5-1-7-16-8-6-15)12-3-4-13-14(11-12)19-10-2-9-18-13/h3-4,11,16-17H,1-2,5-10H2.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepan-4-ol?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepan-4-ol has a molecular weight of 263.34 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepan-4-ol is sourced from PubChem (CID 103982844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).