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

C18H27NO3 — CID 82105523

IUPAC3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
SMILESOC(CCN1CCCCCC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H27NO3/c20-16(8-11-19-9-3-1-2-4-10-19)15-6-7-17-18(14-15)22-13-5-12-21-17/h6-7,14,16,20H,1-5,8-13H2
InChIKeyBZKMHXNKADBOPH-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.15
Rot. Bonds4

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

3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol (PubChem CID 82105523) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
PubChem CID82105523
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
SMILESOC(CCN1CCCCCC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H27NO3/c20-16(8-11-19-9-3-1-2-4-10-19)15-6-7-17-18(14-15)22-13-5-12-21-17/h6-7,14,16,20H,1-5,8-13H2
InChIKeyBZKMHXNKADBOPH-UHFFFAOYSA-N
XLogP3.15
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70227798
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)-1-hydroxypropyl]phenyl]propan-1-ol
CID 3774419
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile
CID 82082719
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103006159
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103006160
1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
CID 45122033
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 65184600
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propoxypropan-1-ol
CID 105094300
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(propylamino)propan-1-ol
CID 112510973
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol
CID 95054921
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5,5-trifluoropentan-1-ol
CID 115515355

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol?
The IUPAC name of 3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol (CID 82105523) is 3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol.
What is the SMILES notation for 3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol?
The canonical SMILES for 3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol is OC(CCN1CCCCCC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol?
The InChIKey is BZKMHXNKADBOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c20-16(8-11-19-9-3-1-2-4-10-19)15-6-7-17-18(14-15)22-13-5-12-21-17/h6-7,14,16,20H,1-5,8-13H2.
What are the key properties of 3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol?
3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol has a molecular weight of 305.42 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol is sourced from PubChem (CID 82105523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).