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

C15H19NO3 — CID 66106342

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylpyrrolidin-2-one
SMILESCCC1NC(=O)CC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19NO3/c1-2-12-11(9-15(17)16-12)10-4-5-13-14(8-10)19-7-3-6-18-13/h4-5,8,11-12H,2-3,6-7,9H2,1H3,(H,16,17)
InChIKeyHEDLJQHLPGKKCT-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.23
Rot. Bonds2

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

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylpyrrolidin-2-one (PubChem CID 66106342) 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)-5-ethylpyrrolidin-2-one.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylpyrrolidin-2-one
PubChem CID66106342
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylpyrrolidin-2-one
SMILESCCC1NC(=O)CC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19NO3/c1-2-12-11(9-15(17)16-12)10-4-5-13-14(8-10)19-7-3-6-18-13/h4-5,8,11-12H,2-3,6-7,9H2,1H3,(H,16,17)
InChIKeyHEDLJQHLPGKKCT-UHFFFAOYSA-N
XLogP2.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylpiperidine-2,6-dione
CID 79317475
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-ethylimidazolidin-2-one
CID 116980972
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-diethylcyclobutan-1-one
CID 81415943
5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 82158646
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylcyclohexan-1-amine
CID 62801780
(4R,5S)-4-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 95450321
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylpropyl)pyrrolidine
CID 62763290
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-sulfanylideneimidazolidin-4-one
CID 82997073
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylcyclobutan-1-ol
CID 81416194
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclobutan-1-amine
CID 81415516
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylcyclopentan-1-amine
CID 62801783
4-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9440102

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylpyrrolidin-2-one?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylpyrrolidin-2-one (CID 66106342) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylpyrrolidin-2-one.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylpyrrolidin-2-one?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylpyrrolidin-2-one is CCC1NC(=O)CC1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylpyrrolidin-2-one?
The InChIKey is HEDLJQHLPGKKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-2-12-11(9-15(17)16-12)10-4-5-13-14(8-10)19-7-3-6-18-13/h4-5,8,11-12H,2-3,6-7,9H2,1H3,(H,16,17).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylpyrrolidin-2-one?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylpyrrolidin-2-one has a molecular weight of 261.32 g/mol, XLogP of 2.23, 2 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)-5-ethylpyrrolidin-2-one is sourced from PubChem (CID 66106342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).