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

C14H18FNO2 — CID 106640425

IUPAC2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(fluoro)methyl]pyrrolidine
SMILESFC(c1ccc2c(c1)OCCCO2)C1CCCN1
InChIInChI=1S/C14H18FNO2/c15-14(11-3-1-6-16-11)10-4-5-12-13(9-10)18-8-2-7-17-12/h4-5,9,11,14,16H,1-3,6-8H2
InChIKeyZEHQGNQKQXTULK-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.61
Rot. Bonds2

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

2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(fluoro)methyl]pyrrolidine (PubChem CID 106640425) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(fluoro)methyl]pyrrolidine.

Molecular Properties

Compound Name2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(fluoro)methyl]pyrrolidine
PubChem CID106640425
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(fluoro)methyl]pyrrolidine
SMILESFC(c1ccc2c(c1)OCCCO2)C1CCCN1
InChIInChI=1S/C14H18FNO2/c15-14(11-3-1-6-16-11)10-4-5-12-13(9-10)18-8-2-7-17-12/h4-5,9,11,14,16H,1-3,6-8H2
InChIKeyZEHQGNQKQXTULK-UHFFFAOYSA-N
XLogP2.61
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(fluoro)methyl]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(fluoro)methyl]piperidine
CID 106634988
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanamine
CID 82296425
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(piperidin-2-yl)methanamine
CID 116935656
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(fluoro)methyl]piperidine
CID 112565451
1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-1-pyrrolidin-2-ylmethanamine
CID 82296423
7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 103514479
7-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 61085332
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 43248518
[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]azanium
CID 7129415
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2,2-trifluoroethanamine
CID 43197420
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanone
CID 64866803
2-[3,4-dihydro-2H-pyran-6-yl(fluoro)methyl]piperidine
CID 106634971

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(fluoro)methyl]pyrrolidine?
The IUPAC name of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(fluoro)methyl]pyrrolidine (CID 106640425) is 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(fluoro)methyl]pyrrolidine.
What is the SMILES notation for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(fluoro)methyl]pyrrolidine?
The canonical SMILES for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(fluoro)methyl]pyrrolidine is FC(c1ccc2c(c1)OCCCO2)C1CCCN1.
What is the InChIKey of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(fluoro)methyl]pyrrolidine?
The InChIKey is ZEHQGNQKQXTULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c15-14(11-3-1-6-16-11)10-4-5-12-13(9-10)18-8-2-7-17-12/h4-5,9,11,14,16H,1-3,6-8H2.
What are the key properties of 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(fluoro)methyl]pyrrolidine?
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(fluoro)methyl]pyrrolidine has a molecular weight of 251.30 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(fluoro)methyl]pyrrolidine is sourced from PubChem (CID 106640425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).