1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-quinolin-8-ylethanone

C24H24N2O3 — CID 92626853

IUPAC1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-quinolin-8-ylethanone
SMILESO=C(Cc1cccc2cccnc12)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H24N2O3/c27-23(16-19-6-1-5-17-7-2-11-25-24(17)19)26-12-3-8-20(26)18-9-10-21-22(15-18)29-14-4-13-28-21/h1-2,5-7,9-11,15,20H,3-4,8,12-14,16H2/t20-/m0/s1
InChIKeyKPNFWRHYQAFTKL-FQEVSTJZSA-N
MW388.47 g/mol
LogP4.30
Rot. Bonds3

About 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-quinolin-8-ylethanone

1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-quinolin-8-ylethanone (PubChem CID 92626853) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-quinolin-8-ylethanone.

Molecular Properties

Compound Name1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-quinolin-8-ylethanone
PubChem CID92626853
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-quinolin-8-ylethanone
SMILESO=C(Cc1cccc2cccnc12)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H24N2O3/c27-23(16-19-6-1-5-17-7-2-11-25-24(17)19)26-12-3-8-20(26)18-9-10-21-22(15-18)29-14-4-13-28-21/h1-2,5-7,9-11,15,20H,3-4,8,12-14,16H2/t20-/m0/s1
InChIKeyKPNFWRHYQAFTKL-FQEVSTJZSA-N
XLogP4.30
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-quinolin-8-ylethanone
CID 92626852
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 46445364
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41143542
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 30035761
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 94016778
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78807045
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone
CID 78797350
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-quinolin-8-yl-1-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95978384
2-(1H-benzimidazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 40709779

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-quinolin-8-ylethanone?
The IUPAC name of 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-quinolin-8-ylethanone (CID 92626853) is 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-quinolin-8-ylethanone.
What is the SMILES notation for 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-quinolin-8-ylethanone?
The canonical SMILES for 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-quinolin-8-ylethanone is O=C(Cc1cccc2cccnc12)N1CCC[C@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-quinolin-8-ylethanone?
The InChIKey is KPNFWRHYQAFTKL-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24N2O3/c27-23(16-19-6-1-5-17-7-2-11-25-24(17)19)26-12-3-8-20(26)18-9-10-21-22(15-18)29-14-4-13-28-21/h1-2,5-7,9-11,15,20H,3-4,8,12-14,16H2/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-quinolin-8-ylethanone?
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-quinolin-8-ylethanone has a molecular weight of 388.47 g/mol, XLogP of 4.30, 3 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-quinolin-8-ylethanone is sourced from PubChem (CID 92626853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).