2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

C20H25N5O3 — CID 47014571

IUPAC2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
SMILESO=C(COc1cccc(N2CCCC2=O)c1)NCc1nnc2n1CCCCC2
InChIInChI=1S/C20H25N5O3/c26-19(21-13-18-23-22-17-8-2-1-3-10-25(17)18)14-28-16-7-4-6-15(12-16)24-11-5-9-20(24)27/h4,6-7,12H,1-3,5,8-11,13-14H2,(H,21,26)
InChIKeyDKRLBKQDIDEAEG-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.83
Rot. Bonds6

About 2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide (PubChem CID 47014571) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
PubChem CID47014571
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
SMILESO=C(COc1cccc(N2CCCC2=O)c1)NCc1nnc2n1CCCCC2
InChIInChI=1S/C20H25N5O3/c26-19(21-13-18-23-22-17-8-2-1-3-10-25(17)18)14-28-16-7-4-6-15(12-16)24-11-5-9-20(24)27/h4,6-7,12H,1-3,5,8-11,13-14H2,(H,21,26)
InChIKeyDKRLBKQDIDEAEG-UHFFFAOYSA-N
XLogP1.83
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide with MolForge

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Related Compounds

2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 51185256
N-(2-hydroxyethyl)-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 78823345
N-[(4-acetamidophenyl)methyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 18154204
N-cyclooctyl-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 18106196
N-[(3-methylphenyl)methyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 38294113
2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-[(4-propoxyphenyl)methyl]acetamide
CID 87005089
2-[3-(2-oxopiperidin-1-yl)phenoxy]ethanethioamide
CID 43369803
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 47016883
N-(3-aminobutyl)-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 119496961
2-naphthalen-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 46524881
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 29412100
2-(4-tert-butylphenoxy)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 39517699

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?
The IUPAC name of 2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide (CID 47014571) is 2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide is O=C(COc1cccc(N2CCCC2=O)c1)NCc1nnc2n1CCCCC2.
What is the InChIKey of 2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?
The InChIKey is DKRLBKQDIDEAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c26-19(21-13-18-23-22-17-8-2-1-3-10-25(17)18)14-28-16-7-4-6-15(12-16)24-11-5-9-20(24)27/h4,6-7,12H,1-3,5,8-11,13-14H2,(H,21,26).
What are the key properties of 2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide?
2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide has a molecular weight of 383.45 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-oxopyrrolidin-1-yl)phenoxy]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide is sourced from PubChem (CID 47014571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).