3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone

C20H30N2O4 — CID 124817299

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone
SMILESC[C@H]1[C@H](CCN(C)C)COCCN1C(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H30N2O4/c1-15-17(7-8-21(2)3)14-24-12-9-22(15)20(23)16-5-6-18-19(13-16)26-11-4-10-25-18/h5-6,13,15,17H,4,7-12,14H2,1-3H3/t15-,17+/m0/s1
InChIKeyNTOLIEGROCOHAA-DOTOQJQBSA-N
MW362.47 g/mol
LogP2.28
Rot. Bonds4

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone (PubChem CID 124817299) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone
PubChem CID124817299
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone
SMILESC[C@H]1[C@H](CCN(C)C)COCCN1C(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H30N2O4/c1-15-17(7-8-21(2)3)14-24-12-9-22(15)20(23)16-5-6-18-19(13-16)26-11-4-10-25-18/h5-6,13,15,17H,4,7-12,14H2,1-3H3/t15-,17+/m0/s1
InChIKeyNTOLIEGROCOHAA-DOTOQJQBSA-N
XLogP2.28
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]-(4-fluoro-2-methylphenyl)methanone
CID 124819199
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410251
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-methylpiperazin-1-yl)methanone
CID 119579450
2,3-dihydro-1,4-benzodioxin-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
CID 70757190
1,3-benzodioxol-5-yl-[3-[[2-hydroxyethyl(methyl)amino]methyl]morpholin-4-yl]methanone;formic acid
CID 71785914
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid
CID 51885517
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651081
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 52511950
[2-(aminomethyl)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride
CID 119468657
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-hydroxypiperidin-1-yl)methanone
CID 43393312
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028312
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61410964

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone (CID 124817299) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone is C[C@H]1[C@H](CCN(C)C)COCCN1C(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone?
The InChIKey is NTOLIEGROCOHAA-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-15-17(7-8-21(2)3)14-24-12-9-22(15)20(23)16-5-6-18-19(13-16)26-11-4-10-25-18/h5-6,13,15,17H,4,7-12,14H2,1-3H3/t15-,17+/m0/s1.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone has a molecular weight of 362.47 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(5S,6S)-6-[2-(dimethylamino)ethyl]-5-methyl-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 124817299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).