2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]acetamide

C21H29N3O4 — CID 124788254

IUPAC2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
SMILESO=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)N[C@H]1CCCCNC1=O
InChIInChI=1S/C21H29N3O4/c25-20(23-16-5-1-2-9-22-21(16)26)14-24-10-3-6-17(24)15-7-8-18-19(13-15)28-12-4-11-27-18/h7-8,13,16-17H,1-6,9-12,14H2,(H,22,26)(H,23,25)/t16-,17-/m0/s1
InChIKeyZNYSZWSLOHGJRH-IRXDYDNUSA-N
MW387.48 g/mol
LogP1.77
Rot. Bonds4

About 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]acetamide

2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]acetamide (PubChem CID 124788254) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
PubChem CID124788254
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
SMILESO=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)N[C@H]1CCCCNC1=O
InChIInChI=1S/C21H29N3O4/c25-20(23-16-5-1-2-9-22-21(16)26)14-24-10-3-6-17(24)15-7-8-18-19(13-15)28-12-4-11-27-18/h7-8,13,16-17H,1-6,9-12,14H2,(H,22,26)(H,23,25)/t16-,17-/m0/s1
InChIKeyZNYSZWSLOHGJRH-IRXDYDNUSA-N
XLogP1.77
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547
1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetyl]imidazolidin-2-one
CID 9403024
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
N-(3,5-difluorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 25499012
N-(4-chlorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434741
N-(cyclohexylcarbamoyl)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9444099
N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434739
N-(cyclopropylcarbamoyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 46802404
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 40986586
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 9450327
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9434707
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-naphthalen-1-ylacetamide
CID 9434621

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The IUPAC name of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]acetamide (CID 124788254) is 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]acetamide.
What is the SMILES notation for 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The canonical SMILES for 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]acetamide is O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)N[C@H]1CCCCNC1=O.
What is the InChIKey of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The InChIKey is ZNYSZWSLOHGJRH-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H29N3O4/c25-20(23-16-5-1-2-9-22-21(16)26)14-24-10-3-6-17(24)15-7-8-18-19(13-15)28-12-4-11-27-18/h7-8,13,16-17H,1-6,9-12,14H2,(H,22,26)(H,23,25)/t16-,17-/m0/s1.
What are the key properties of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]acetamide has a molecular weight of 387.48 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(3S)-2-oxoazepan-3-yl]acetamide is sourced from PubChem (CID 124788254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).