3-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine

C17H24FNO2 — CID 117473562

IUPAC3-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine
SMILESCC(C)(F)c1cc2c(cc1C1CCCNC1)OCCCO2
InChIInChI=1S/C17H24FNO2/c1-17(2,18)14-10-16-15(20-7-4-8-21-16)9-13(14)12-5-3-6-19-11-12/h9-10,12,19H,3-8,11H2,1-2H3
InChIKeyJOCOMUIRENZRDQ-UHFFFAOYSA-N
MW293.38 g/mol
LogP3.52
Rot. Bonds2

About 3-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine

3-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine (PubChem CID 117473562) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is 3-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine.

Molecular Properties

Compound Name3-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine
PubChem CID117473562
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Name3-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine
SMILESCC(C)(F)c1cc2c(cc1C1CCCNC1)OCCCO2
InChIInChI=1S/C17H24FNO2/c1-17(2,18)14-10-16-15(20-7-4-8-21-16)9-13(14)12-5-3-6-19-11-12/h9-10,12,19H,3-8,11H2,1-2H3
InChIKeyJOCOMUIRENZRDQ-UHFFFAOYSA-N
XLogP3.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine
CID 117478896
3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]piperidine
CID 117426259
3-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
CID 117371269
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine
CID 117387263
3-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine
CID 84709827
2-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]morpholine
CID 117488290
3-[[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]methyl]piperidine
CID 117448101
3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrolidine
CID 117381284
3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)piperidine
CID 117436349
3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrrolidine
CID 117463459
3-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)piperidine
CID 117497145
3-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperidine
CID 117451438

Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine?
The IUPAC name of 3-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine (CID 117473562) is 3-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine.
What is the SMILES notation for 3-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine?
The canonical SMILES for 3-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine is CC(C)(F)c1cc2c(cc1C1CCCNC1)OCCCO2.
What is the InChIKey of 3-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine?
The InChIKey is JOCOMUIRENZRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-17(2,18)14-10-16-15(20-7-4-8-21-16)9-13(14)12-5-3-6-19-11-12/h9-10,12,19H,3-8,11H2,1-2H3.
What are the key properties of 3-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine?
3-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine has a molecular weight of 293.38 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine is sourced from PubChem (CID 117473562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).