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

C26H28N2O3 — CID 9348494

IUPAC1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone
SMILESCN(CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1ccc2ccccc2c1
InChIInChI=1S/C26H28N2O3/c1-27(22-11-9-19-6-2-3-7-20(19)16-22)18-26(29)28-13-4-8-23(28)21-10-12-24-25(17-21)31-15-5-14-30-24/h2-3,6-7,9-12,16-17,23H,4-5,8,13-15,18H2,1H3/t23-/m0/s1
InChIKeyMUWZWPLPPUILNX-QHCPKHFHSA-N
MW416.52 g/mol
LogP4.80
Rot. Bonds4

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

1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone (PubChem CID 9348494) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone
PubChem CID9348494
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone
SMILESCN(CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1ccc2ccccc2c1
InChIInChI=1S/C26H28N2O3/c1-27(22-11-9-19-6-2-3-7-20(19)16-22)18-26(29)28-13-4-8-23(28)21-10-12-24-25(17-21)31-15-5-14-30-24/h2-3,6-7,9-12,16-17,23H,4-5,8,13-15,18H2,1H3/t23-/m0/s1
InChIKeyMUWZWPLPPUILNX-QHCPKHFHSA-N
XLogP4.80
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone
CID 78841274
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
3-[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione
CID 17451643
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 30035761
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[methyl-(4-methylcyclohexyl)amino]ethanone
CID 17477504
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
2-[(4-chlorophenyl)methyl-methylamino]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 9348293
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethanone
CID 9348597
3-[[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119911598
2-[1-(2-chlorophenyl)ethyl-methylamino]-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 60505573
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-quinolin-8-ylethanone
CID 92626852
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone
CID 78797350

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone?
The IUPAC name of 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone (CID 9348494) is 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone.
What is the SMILES notation for 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone?
The canonical SMILES for 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone is CN(CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1ccc2ccccc2c1.
What is the InChIKey of 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone?
The InChIKey is MUWZWPLPPUILNX-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-27(22-11-9-19-6-2-3-7-20(19)16-22)18-26(29)28-13-4-8-23(28)21-10-12-24-25(17-21)31-15-5-14-30-24/h2-3,6-7,9-12,16-17,23H,4-5,8,13-15,18H2,1H3/t23-/m0/s1.
What are the key properties of 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone?
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone has a molecular weight of 416.52 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[methyl(naphthalen-2-yl)amino]ethanone is sourced from PubChem (CID 9348494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).