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

C14H18FNO2 — CID 115062957

IUPAC3-(7-fluoro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)pyrrolidine
SMILESCC1(C2CCNC2)OCc2ccc(F)cc2CO1
InChIInChI=1S/C14H18FNO2/c1-14(12-4-5-16-7-12)17-8-10-2-3-13(15)6-11(10)9-18-14/h2-3,6,12,16H,4-5,7-9H2,1H3
InChIKeyFUFUVDSGWYRBQF-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.20
Rot. Bonds1

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

3-(7-fluoro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)pyrrolidine (PubChem CID 115062957) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-(7-fluoro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)pyrrolidine.

Molecular Properties

Compound Name3-(7-fluoro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)pyrrolidine
PubChem CID115062957
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name3-(7-fluoro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)pyrrolidine
SMILESCC1(C2CCNC2)OCc2ccc(F)cc2CO1
InChIInChI=1S/C14H18FNO2/c1-14(12-4-5-16-7-12)17-8-10-2-3-13(15)6-11(10)9-18-14/h2-3,6,12,16H,4-5,7-9H2,1H3
InChIKeyFUFUVDSGWYRBQF-UHFFFAOYSA-N
XLogP2.20
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,7-dimethyl-1,5-dihydro-2,4-benzodioxepin-3-yl)piperidine
CID 115062952
7-fluorospiro[1,5-dihydro-2,4-benzodioxepine-3,4'-piperidine]
CID 115062771
5-fluoro-3,3-dimethyl-1H-2-benzofuran
CID 126553087
3-(5-bromo-2-methyl-1,3-benzodioxol-2-yl)pyrrolidine
CID 115062858
ethane;5-fluoro-3,3-dimethyl-1H-2-benzofuran
CID 144945393
6-fluorospiro[1H-2-benzofuran-3,3'-azetidine]
CID 155895187
4-[(3-fluorophenyl)methyl]-6-methyl-6-pyrrolidin-3-ylmorpholin-3-one
CID 115067984
3-(6-fluoro-4H-1,3-benzodioxin-2-yl)pyrrolidine
CID 115062666
3-(4-fluorophenyl)-4-methyl-4-pyrrolidin-3-yl-1,3-oxazolidin-2-one
CID 115064333
(3S,4R)-3-(1,3-dihydro-2-benzofuran-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 71652161
5-(4-fluorophenyl)-9,9-dimethyl-3-azaspiro[5.6]dodecane
CID 79432872
3-(5-fluoro-2-methylphenyl)pyrrolidine;hydrochloride
CID 169498179

Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)pyrrolidine?
The IUPAC name of 3-(7-fluoro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)pyrrolidine (CID 115062957) is 3-(7-fluoro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)pyrrolidine.
What is the SMILES notation for 3-(7-fluoro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)pyrrolidine?
The canonical SMILES for 3-(7-fluoro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)pyrrolidine is CC1(C2CCNC2)OCc2ccc(F)cc2CO1.
What is the InChIKey of 3-(7-fluoro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)pyrrolidine?
The InChIKey is FUFUVDSGWYRBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-14(12-4-5-16-7-12)17-8-10-2-3-13(15)6-11(10)9-18-14/h2-3,6,12,16H,4-5,7-9H2,1H3.
What are the key properties of 3-(7-fluoro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)pyrrolidine?
3-(7-fluoro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)pyrrolidine has a molecular weight of 251.30 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-3-methyl-1,5-dihydro-2,4-benzodioxepin-3-yl)pyrrolidine is sourced from PubChem (CID 115062957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).