3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-ethylpyrrolidin-2-yl)methanone

C16H21NO3 — CID 116608177

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-ethylpyrrolidin-2-yl)methanone
SMILESCCC1(C(=O)c2ccc3c(c2)OCCCO3)CCCN1
InChIInChI=1S/C16H21NO3/c1-2-16(7-3-8-17-16)15(18)12-5-6-13-14(11-12)20-10-4-9-19-13/h5-6,11,17H,2-4,7-10H2,1H3
InChIKeyROQSDYQTFDGGDE-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.56
Rot. Bonds3

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-ethylpyrrolidin-2-yl)methanone

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-ethylpyrrolidin-2-yl)methanone (PubChem CID 116608177) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-ethylpyrrolidin-2-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-ethylpyrrolidin-2-yl)methanone
PubChem CID116608177
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-ethylpyrrolidin-2-yl)methanone
SMILESCCC1(C(=O)c2ccc3c(c2)OCCCO3)CCCN1
InChIInChI=1S/C16H21NO3/c1-2-16(7-3-8-17-16)15(18)12-5-6-13-14(11-12)20-10-4-9-19-13/h5-6,11,17H,2-4,7-10H2,1H3
InChIKeyROQSDYQTFDGGDE-UHFFFAOYSA-N
XLogP2.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-ethylpyrrolidin-2-yl)-(4-methylphenyl)methanone
CID 116608082
(2-ethylpyrrolidin-2-yl)-phenylmethanone
CID 116608161
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-ethylpyrrolidin-2-yl)propan-1-one
CID 116608221
2,3-dihydro-1,4-benzodioxin-6-yl-(3-propylpiperidin-3-yl)methanone
CID 116569748
2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-one
CID 82254837
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperidin-4-yl)methanone
CID 116567636
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
(4-methylphenyl)-(2-propylpyrrolidin-2-yl)methanone
CID 106976718
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylpyrrolidine
CID 66465345
(2-ethylpyrrolidin-2-yl)-(2-fluoro-5-methylphenyl)methanone
CID 116608135
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 43159932

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-ethylpyrrolidin-2-yl)methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-ethylpyrrolidin-2-yl)methanone (CID 116608177) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-ethylpyrrolidin-2-yl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-ethylpyrrolidin-2-yl)methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-ethylpyrrolidin-2-yl)methanone is CCC1(C(=O)c2ccc3c(c2)OCCCO3)CCCN1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-ethylpyrrolidin-2-yl)methanone?
The InChIKey is ROQSDYQTFDGGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-16(7-3-8-17-16)15(18)12-5-6-13-14(11-12)20-10-4-9-19-13/h5-6,11,17H,2-4,7-10H2,1H3.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-ethylpyrrolidin-2-yl)methanone?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-ethylpyrrolidin-2-yl)methanone has a molecular weight of 275.35 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2-ethylpyrrolidin-2-yl)methanone is sourced from PubChem (CID 116608177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).