1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethanone

C24H30N2O3S — CID 9348597

IUPAC1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethanone
SMILESCSc1ccc(CN(C)CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C24H30N2O3S/c1-25(16-18-6-9-20(30-2)10-7-18)17-24(27)26-12-3-5-21(26)19-8-11-22-23(15-19)29-14-4-13-28-22/h6-11,15,21H,3-5,12-14,16-17H2,1-2H3/t21-/m1/s1
InChIKeyRMDPBRUXHAUSGK-OAQYLSRUSA-N
MW426.58 g/mol
LogP4.37
Rot. Bonds6

About 1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethanone

1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethanone (PubChem CID 9348597) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethanone
PubChem CID9348597
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethanone
SMILESCSc1ccc(CN(C)CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C24H30N2O3S/c1-25(16-18-6-9-20(30-2)10-7-18)17-24(27)26-12-3-5-21(26)19-8-11-22-23(15-19)29-14-4-13-28-22/h6-11,15,21H,3-5,12-14,16-17H2,1-2H3/t21-/m1/s1
InChIKeyRMDPBRUXHAUSGK-OAQYLSRUSA-N
XLogP4.37
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methyl-methylamino]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 9348293
3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911598
[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 9348483
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
CID 42919880
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78808245
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone
CID 17477504
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone
CID 9348494
2-(4-chlorophenyl)sulfanyl-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 26009343
2-(2,5-difluorophenyl)sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 8871036
2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 60500061
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 30035761

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethanone?
The IUPAC name of 1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethanone (CID 9348597) is 1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethanone.
What is the SMILES notation for 1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethanone?
The canonical SMILES for 1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethanone is CSc1ccc(CN(C)CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethanone?
The InChIKey is RMDPBRUXHAUSGK-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-25(16-18-6-9-20(30-2)10-7-18)17-24(27)26-12-3-5-21(26)19-8-11-22-23(15-19)29-14-4-13-28-22/h6-11,15,21H,3-5,12-14,16-17H2,1-2H3/t21-/m1/s1.
What are the key properties of 1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethanone?
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethanone has a molecular weight of 426.58 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethanone is sourced from PubChem (CID 9348597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).