3-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole

C18H23NO2 — CID 102894170

IUPAC3-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILESC(=C/C1NCC2CCCC21)\c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H23NO2/c1-3-14-12-19-16(15(14)4-1)7-5-13-6-8-17-18(11-13)21-10-2-9-20-17/h5-8,11,14-16,19H,1-4,9-10,12H2/b7-5+
InChIKeyHBBHFINTEFHLOP-FNORWQNLSA-N
MW285.39 g/mol
LogP3.25
Rot. Bonds2

About 3-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole

3-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (PubChem CID 102894170) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name3-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
PubChem CID102894170
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name3-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILESC(=C/C1NCC2CCCC21)\c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H23NO2/c1-3-14-12-19-16(15(14)4-1)7-5-13-6-8-17-18(11-13)21-10-2-9-20-17/h5-8,11,14-16,19H,1-4,9-10,12H2/b7-5+
InChIKeyHBBHFINTEFHLOP-FNORWQNLSA-N
XLogP3.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole with MolForge

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Related Compounds

2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-6-methylpiperidine
CID 116685982
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-6-methylpiperidine
CID 116685916
3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 2776388
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 43010826
(E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-1-amine
CID 63967606
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbaldehyde
CID 18411511
1-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-2-one
CID 77040296
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde
CID 118131778
cyclohexanamine;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
CID 23291702
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylprop-2-enoic acid
CID 79021502
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride
CID 95927945
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 126775355

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The IUPAC name of 3-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (CID 102894170) is 3-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.
What is the SMILES notation for 3-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The canonical SMILES for 3-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is C(=C/C1NCC2CCCC21)\c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The InChIKey is HBBHFINTEFHLOP-FNORWQNLSA-N. The full InChI is InChI=1S/C18H23NO2/c1-3-14-12-19-16(15(14)4-1)7-5-13-6-8-17-18(11-13)21-10-2-9-20-17/h5-8,11,14-16,19H,1-4,9-10,12H2/b7-5+.
What are the key properties of 3-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
3-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole has a molecular weight of 285.39 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 102894170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).