1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C17H24N2O2 — CID 102677898

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1cc2c(cc1CN1CCCC3CNCC31)OCCCO2
InChIInChI=1S/C17H24N2O2/c1-3-14-10-18-11-15(14)19(6-1)12-13-4-5-16-17(9-13)21-8-2-7-20-16/h4-5,9,14-15,18H,1-3,6-8,10-12H2
InChIKeyKRKJSWUHQLSOLG-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.03
Rot. Bonds2

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102677898) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102677898
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1cc2c(cc1CN1CCCC3CNCC31)OCCCO2
InChIInChI=1S/C17H24N2O2/c1-3-14-10-18-11-15(14)19(6-1)12-13-4-5-16-17(9-13)21-8-2-7-20-16/h4-5,9,14-15,18H,1-3,6-8,10-12H2
InChIKeyKRKJSWUHQLSOLG-UHFFFAOYSA-N
XLogP2.03
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678143
1-[(4-ethylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677875
1-(furan-3-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677830
2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 65068120
1-[(4-ethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678074
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-ethoxyphenol
CID 102677867
1-[(3-fluoro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681754
1-[(4-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681260
1-[(5-bromothiophen-2-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678151
3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]propan-1-ol
CID 111462081
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]methanol
CID 23935026
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carbaldehyde
CID 170281892

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102677898) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is c1cc2c(cc1CN1CCCC3CNCC31)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is KRKJSWUHQLSOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-14-10-18-11-15(14)19(6-1)12-13-4-5-16-17(9-13)21-8-2-7-20-16/h4-5,9,14-15,18H,1-3,6-8,10-12H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 288.39 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102677898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).