1-[4-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

C25H31NO6 — CID 51725440

IUPAC1-[4-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OC[C@H](O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H31NO6/c1-17(27)18-6-8-22(24(13-18)29-2)32-16-20(28)15-26-10-3-5-21(26)19-7-9-23-25(14-19)31-12-4-11-30-23/h6-9,13-14,20-21,28H,3-5,10-12,15-16H2,1-2H3/t20-,21+/m1/s1
InChIKeyGOBNOUVKZBLXIK-RTWAWAEBSA-N
MW441.52 g/mol
LogP3.64
Rot. Bonds8

About 1-[4-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone

1-[4-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (PubChem CID 51725440) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is 1-[4-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
PubChem CID51725440
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name1-[4-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCOc1cc(C(C)=O)ccc1OC[C@H](O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H31NO6/c1-17(27)18-6-8-22(24(13-18)29-2)32-16-20(28)15-26-10-3-5-21(26)19-7-9-23-25(14-19)31-12-4-11-30-23/h6-9,13-14,20-21,28H,3-5,10-12,15-16H2,1-2H3/t20-,21+/m1/s1
InChIKeyGOBNOUVKZBLXIK-RTWAWAEBSA-N
XLogP3.64
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone with MolForge

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Related Compounds

ethyl 3-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate
CID 124733137
ethyl 3-[(2R)-3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoate
CID 32525166
1-(2-chlorophenoxy)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-2-ol
CID 112803222
(2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 124816258
1-[4-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 17472543
(2R)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 124839222
(2S)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 124839223
[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 25478685
1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51623805
N-(3-chloro-4-methoxyphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434649
1-[4-[(2S)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 98445782
1-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 7247975

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone (CID 51725440) is 1-[4-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is COc1cc(C(C)=O)ccc1OC[C@H](O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-[4-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
The InChIKey is GOBNOUVKZBLXIK-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H31NO6/c1-17(27)18-6-8-22(24(13-18)29-2)32-16-20(28)15-26-10-3-5-21(26)19-7-9-23-25(14-19)31-12-4-11-30-23/h6-9,13-14,20-21,28H,3-5,10-12,15-16H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of 1-[4-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone?
1-[4-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone has a molecular weight of 441.52 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 51725440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).