1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone

C23H27NO3S — CID 78797350

IUPAC1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone
SMILESCc1ccccc1CSCC(=O)N1CCCC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H27NO3S/c1-17-6-2-3-7-19(17)15-28-16-23(25)24-11-4-8-20(24)18-9-10-21-22(14-18)27-13-5-12-26-21/h2-3,6-7,9-10,14,20H,4-5,8,11-13,15-16H2,1H3
InChIKeyQZZDUZCFUGKDOO-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.75
Rot. Bonds5

About 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone

1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone (PubChem CID 78797350) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone
PubChem CID78797350
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone
SMILESCc1ccccc1CSCC(=O)N1CCCC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H27NO3S/c1-17-6-2-3-7-19(17)15-28-16-23(25)24-11-4-8-20(24)18-9-10-21-22(14-18)27-13-5-12-26-21/h2-3,6-7,9-10,14,20H,4-5,8,11-13,15-16H2,1H3
InChIKeyQZZDUZCFUGKDOO-UHFFFAOYSA-N
XLogP4.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 30035761
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2,4-dimethylphenyl)sulfanylethanone
CID 9347694
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-[(2-methylphenyl)methyl]tetrazol-2-yl]ethanone
CID 146091308
2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 36673962
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 24513177
2-(4-chlorophenyl)sulfanyl-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 26009343
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone
CID 42918290
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 46445364
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone
CID 9348494
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-quinolin-8-ylethanone
CID 92626852

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone?
The IUPAC name of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone (CID 78797350) is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone?
The canonical SMILES for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone is Cc1ccccc1CSCC(=O)N1CCCC1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone?
The InChIKey is QZZDUZCFUGKDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-17-6-2-3-7-19(17)15-28-16-23(25)24-11-4-8-20(24)18-9-10-21-22(14-18)27-13-5-12-26-21/h2-3,6-7,9-10,14,20H,4-5,8,11-13,15-16H2,1H3.
What are the key properties of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone?
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone has a molecular weight of 397.54 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 78797350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).