2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide

C18H25N3O4 — CID 8772574

IUPAC2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide
SMILESCNC(=O)CNCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H25N3O4/c1-19-17(22)11-20-12-18(23)21-7-2-4-14(21)13-5-6-15-16(10-13)25-9-3-8-24-15/h5-6,10,14,20H,2-4,7-9,11-12H2,1H3,(H,19,22)/t14-/m1/s1
InChIKeyXPKVTNPNOJSDKF-CQSZACIVSA-N
MW347.42 g/mol
LogP0.85
Rot. Bonds5

About 2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide

2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide (PubChem CID 8772574) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide
PubChem CID8772574
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide
SMILESCNC(=O)CNCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H25N3O4/c1-19-17(22)11-20-12-18(23)21-7-2-4-14(21)13-5-6-15-16(10-13)25-9-3-8-24-15/h5-6,10,14,20H,2-4,7-9,11-12H2,1H3,(H,19,22)/t14-/m1/s1
InChIKeyXPKVTNPNOJSDKF-CQSZACIVSA-N
XLogP0.85
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[2-(4-methoxyphenoxy)ethylamino]ethanone
CID 47011127
4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-dimethylbenzamide
CID 42917997
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(2,3-dimethylcyclohexyl)amino]ethanone
CID 112796569
2-(4-bromo-2-methylanilino)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 55365250
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
N-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 35591752
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
[2-(cyclopropylamino)-2-oxoethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-methylazanium
CID 9053770
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-piperidin-1-ylanilino)ethanone
CID 42897766
ethyl 4-[2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 9346399
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 39984030

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide?
The IUPAC name of 2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide (CID 8772574) is 2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide.
What is the SMILES notation for 2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide?
The canonical SMILES for 2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide is CNC(=O)CNCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide?
The InChIKey is XPKVTNPNOJSDKF-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-19-17(22)11-20-12-18(23)21-7-2-4-14(21)13-5-6-15-16(10-13)25-9-3-8-24-15/h5-6,10,14,20H,2-4,7-9,11-12H2,1H3,(H,19,22)/t14-/m1/s1.
What are the key properties of 2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide?
2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide has a molecular weight of 347.42 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide is sourced from PubChem (CID 8772574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).