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

C14H18FNO3 — CID 117421556

IUPAC8-fluoro-6-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESOc1c(F)cc2c(c1CC1CCCN1)OCCCO2
InChIInChI=1S/C14H18FNO3/c15-11-8-12-14(19-6-2-5-18-12)10(13(11)17)7-9-3-1-4-16-9/h8-9,16-17H,1-7H2
InChIKeyLTHDANMQWDHZDF-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.99
Rot. Bonds2

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

8-fluoro-6-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (PubChem CID 117421556) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 8-fluoro-6-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.

Molecular Properties

Compound Name8-fluoro-6-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
PubChem CID117421556
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name8-fluoro-6-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESOc1c(F)cc2c(c1CC1CCCN1)OCCCO2
InChIInChI=1S/C14H18FNO3/c15-11-8-12-14(19-6-2-5-18-12)10(13(11)17)7-9-3-1-4-16-9/h8-9,16-17H,1-7H2
InChIKeyLTHDANMQWDHZDF-UHFFFAOYSA-N
XLogP1.99
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-fluoro-6-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117451478
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
2-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]pyrrolidine
CID 117432063
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
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 104687986
2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]pyrrolidine
CID 117315948
4-chloro-3,6-difluoro-2-(piperidin-2-ylmethyl)phenol
CID 117409121
3-fluoro-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
CID 117301523
3-fluoro-2-hydroxy-5-(pyrrolidin-2-ylmethyl)benzoic acid
CID 117350354
2-[(6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117319529

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The IUPAC name of 8-fluoro-6-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (CID 117421556) is 8-fluoro-6-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.
What is the SMILES notation for 8-fluoro-6-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The canonical SMILES for 8-fluoro-6-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is Oc1c(F)cc2c(c1CC1CCCN1)OCCCO2.
What is the InChIKey of 8-fluoro-6-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The InChIKey is LTHDANMQWDHZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c15-11-8-12-14(19-6-2-5-18-12)10(13(11)17)7-9-3-1-4-16-9/h8-9,16-17H,1-7H2.
What are the key properties of 8-fluoro-6-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
8-fluoro-6-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol has a molecular weight of 267.30 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is sourced from PubChem (CID 117421556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).