2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine

C13H16FNO2 — CID 117346616

IUPAC2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine
SMILESFc1ccc2c(c1C1CCCN1)OCCCO2
InChIInChI=1S/C13H16FNO2/c14-9-4-5-11-13(17-8-2-7-16-11)12(9)10-3-1-6-15-10/h4-5,10,15H,1-3,6-8H2
InChIKeyLSXYVLYTRDFHCT-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.41
Rot. Bonds1

About 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine

2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine (PubChem CID 117346616) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine.

Molecular Properties

Compound Name2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine
PubChem CID117346616
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine
SMILESFc1ccc2c(c1C1CCCN1)OCCCO2
InChIInChI=1S/C13H16FNO2/c14-9-4-5-11-13(17-8-2-7-16-11)12(9)10-3-1-6-15-10/h4-5,10,15H,1-3,6-8H2
InChIKeyLSXYVLYTRDFHCT-UHFFFAOYSA-N
XLogP2.41
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidine
CID 117463427
2-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)piperidine
CID 117381261
7-fluoro-5-piperidin-2-yl-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117385570
2-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine
CID 117385693
2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)pyrrolidine
CID 117319500
(2S)-2-(8-fluoro-3,4-dihydro-2H-chromen-5-yl)pyrrolidine
CID 66519325
2-(6-fluoro-4H-1,3-benzodioxin-5-yl)piperidine
CID 84700030
2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidine
CID 117319502
2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117497077
2-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
CID 117381903
(2R)-2-(2,6-difluoro-3-methylphenyl)pyrrolidine
CID 66518496
(2R)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine
CID 51716217

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine?
The IUPAC name of 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine (CID 117346616) is 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine.
What is the SMILES notation for 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine?
The canonical SMILES for 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine is Fc1ccc2c(c1C1CCCN1)OCCCO2.
What is the InChIKey of 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine?
The InChIKey is LSXYVLYTRDFHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c14-9-4-5-11-13(17-8-2-7-16-11)12(9)10-3-1-6-15-10/h4-5,10,15H,1-3,6-8H2.
What are the key properties of 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine?
2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine has a molecular weight of 237.27 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)pyrrolidine is sourced from PubChem (CID 117346616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).