1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-2-ylethanone

C15H19NO3 — CID 79536264

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-2-ylethanone
SMILESO=C(CC1CCCN1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19NO3/c17-13(10-12-3-1-6-16-12)11-4-5-14-15(9-11)19-8-2-7-18-14/h4-5,9,12,16H,1-3,6-8,10H2
InChIKeyIUJWTESCONAZOI-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.17
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-2-ylethanone

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-2-ylethanone (PubChem CID 79536264) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-2-ylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-2-ylethanone
PubChem CID79536264
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-2-ylethanone
SMILESO=C(CC1CCCN1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19NO3/c17-13(10-12-3-1-6-16-12)11-4-5-14-15(9-11)19-8-2-7-18-14/h4-5,9,12,16H,1-3,6-8,10H2
InChIKeyIUJWTESCONAZOI-UHFFFAOYSA-N
XLogP2.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-thiomorpholin-3-ylethanone
CID 116586568
N-(2-pyrrolidin-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 114793811
3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrrolidin-2-yl)methanone
CID 64866803
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-2-ylacetamide
CID 43151261
1-(4-fluorophenyl)-2-[(2S)-pyrrolidin-2-yl]ethanone
CID 96581833
2-cyclohexylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 65139680
N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 104972064
1-phenyl-2-pyrrolidin-2-ylethanone
CID 14176779
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-4-yloxyethanone
CID 116571072
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
5-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one
CID 116917021
6-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one
CID 116917019

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-2-ylethanone?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-2-ylethanone (CID 79536264) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-2-ylethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-2-ylethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-2-ylethanone is O=C(CC1CCCN1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-2-ylethanone?
The InChIKey is IUJWTESCONAZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c17-13(10-12-3-1-6-16-12)11-4-5-14-15(9-11)19-8-2-7-18-14/h4-5,9,12,16H,1-3,6-8,10H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-2-ylethanone?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-2-ylethanone has a molecular weight of 261.32 g/mol, XLogP of 2.17, 3 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-yl)-2-pyrrolidin-2-ylethanone is sourced from PubChem (CID 79536264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).