8-fluoro-6-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

C15H20FNO3 — CID 117451478

IUPAC8-fluoro-6-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESOc1c(F)cc2c(c1CC1CCCCN1)OCCCO2
InChIInChI=1S/C15H20FNO3/c16-12-9-13-15(20-7-3-6-19-13)11(14(12)18)8-10-4-1-2-5-17-10/h9-10,17-18H,1-8H2
InChIKeyIEYWXMPXMWVTHT-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.38
Rot. Bonds2

About 8-fluoro-6-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

8-fluoro-6-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (PubChem CID 117451478) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 8-fluoro-6-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.

Molecular Properties

Compound Name8-fluoro-6-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
PubChem CID117451478
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name8-fluoro-6-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESOc1c(F)cc2c(c1CC1CCCCN1)OCCCO2
InChIInChI=1S/C15H20FNO3/c16-12-9-13-15(20-7-3-6-19-13)11(14(12)18)8-10-4-1-2-5-17-10/h9-10,17-18H,1-8H2
InChIKeyIEYWXMPXMWVTHT-UHFFFAOYSA-N
XLogP2.38
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-fluoro-6-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117421556
6-fluoro-5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117385518
2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 117381311
4-chloro-3,6-difluoro-2-(piperidin-2-ylmethyl)phenol
CID 117409121
2-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]pyrrolidine
CID 117432063
2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]piperidine
CID 117417353
2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine
CID 117440973
4-fluoro-6-(piperidin-2-ylmethyl)-1,3-benzodioxol-5-ol
CID 117385663
7-fluoro-5-piperidin-2-yl-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117385570
5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117342288
2-[(8-chloro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methyl]pyrrolidine
CID 117479457
6-fluoro-3-methyl-2-(piperidin-2-ylmethyl)phenol
CID 117320369

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The IUPAC name of 8-fluoro-6-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (CID 117451478) is 8-fluoro-6-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.
What is the SMILES notation for 8-fluoro-6-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The canonical SMILES for 8-fluoro-6-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is Oc1c(F)cc2c(c1CC1CCCCN1)OCCCO2.
What is the InChIKey of 8-fluoro-6-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The InChIKey is IEYWXMPXMWVTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c16-12-9-13-15(20-7-3-6-19-13)11(14(12)18)8-10-4-1-2-5-17-10/h9-10,17-18H,1-8H2.
What are the key properties of 8-fluoro-6-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
8-fluoro-6-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol has a molecular weight of 281.33 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is sourced from PubChem (CID 117451478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).