3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-azabicyclo[3.3.1]nonan-3-ol

C17H23NO3 — CID 171963021

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-azabicyclo[3.3.1]nonan-3-ol
SMILESOC1(c2ccc3c(c2)OCCCO3)CC2CCCC(C1)N2
InChIInChI=1S/C17H23NO3/c19-17(10-13-3-1-4-14(11-17)18-13)12-5-6-15-16(9-12)21-8-2-7-20-15/h5-6,9,13-14,18-19H,1-4,7-8,10-11H2
InChIKeyQESUKJSANHIWAC-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.34
Rot. Bonds1

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-azabicyclo[3.3.1]nonan-3-ol

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-azabicyclo[3.3.1]nonan-3-ol (PubChem CID 171963021) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-azabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-azabicyclo[3.3.1]nonan-3-ol
PubChem CID171963021
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-azabicyclo[3.3.1]nonan-3-ol
SMILESOC1(c2ccc3c(c2)OCCCO3)CC2CCCC(C1)N2
InChIInChI=1S/C17H23NO3/c19-17(10-13-3-1-4-14(11-17)18-13)12-5-6-15-16(9-12)21-8-2-7-20-15/h5-6,9,13-14,18-19H,1-4,7-8,10-11H2
InChIKeyQESUKJSANHIWAC-UHFFFAOYSA-N
XLogP2.34
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-azabicyclo[3.3.1]nonan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzodioxol-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171960077
(1S,5S)-3-(1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98113270
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171963019
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethoxycyclobutan-1-ol
CID 106823257
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-ol
CID 55213394
7-(2,3-dihydro-1-benzofuran-5-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171960062
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepan-4-ol
CID 103982844
tert-butyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963024
4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171957923
3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171955950
3-(3-tert-butylphenyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171955385
[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methanol
CID 116842464

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-azabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-azabicyclo[3.3.1]nonan-3-ol (CID 171963021) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-azabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-azabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-azabicyclo[3.3.1]nonan-3-ol is OC1(c2ccc3c(c2)OCCCO3)CC2CCCC(C1)N2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-azabicyclo[3.3.1]nonan-3-ol?
The InChIKey is QESUKJSANHIWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c19-17(10-13-3-1-4-14(11-17)18-13)12-5-6-15-16(9-12)21-8-2-7-20-15/h5-6,9,13-14,18-19H,1-4,7-8,10-11H2.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-azabicyclo[3.3.1]nonan-3-ol?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-azabicyclo[3.3.1]nonan-3-ol has a molecular weight of 289.38 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-azabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171963021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).