4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethylpyrrolidin-2-one

C15H19NO3 — CID 66106751

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethylpyrrolidin-2-one
SMILESCC1NC(=O)CC1(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19NO3/c1-10-15(2,9-14(17)16-10)11-4-5-12-13(8-11)19-7-3-6-18-12/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,17)
InChIKeyLHFWPTSHUDJLRS-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.01
Rot. Bonds1

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethylpyrrolidin-2-one

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethylpyrrolidin-2-one (PubChem CID 66106751) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethylpyrrolidin-2-one
PubChem CID66106751
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethylpyrrolidin-2-one
SMILESCC1NC(=O)CC1(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19NO3/c1-10-15(2,9-14(17)16-10)11-4-5-12-13(8-11)19-7-3-6-18-12/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,17)
InChIKeyLHFWPTSHUDJLRS-UHFFFAOYSA-N
XLogP2.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5,5-trimethylpyrrolidin-2-one
CID 66108922
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylcyclohexan-1-amine
CID 62788659
N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]cyclopropanamine
CID 62714394
(5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylimidazolidine-2,4-dione
CID 94175440
N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]propan-2-amine
CID 62704970
6-(2-methyl-1,3-dioxan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 82129515
N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]-2-methylpropan-2-amine
CID 62713169
4-(1,3-benzodioxol-5-yl)-4-methylpiperidine-2,6-dione
CID 63156117
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171963019
[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methanol
CID 116842464
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylpiperidine-2,6-dione
CID 79317475
(3aR,7aR)-3a-(1,3-benzodioxol-5-yl)-3,4,5,6,7,7a-hexahydro-1H-indol-2-one
CID 15461724

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethylpyrrolidin-2-one?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethylpyrrolidin-2-one (CID 66106751) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethylpyrrolidin-2-one.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethylpyrrolidin-2-one?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethylpyrrolidin-2-one is CC1NC(=O)CC1(C)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethylpyrrolidin-2-one?
The InChIKey is LHFWPTSHUDJLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10-15(2,9-14(17)16-10)11-4-5-12-13(8-11)19-7-3-6-18-12/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,17).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethylpyrrolidin-2-one?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethylpyrrolidin-2-one has a molecular weight of 261.32 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethylpyrrolidin-2-one is sourced from PubChem (CID 66106751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).