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

C21H25N5O3 — CID 91910899

IUPAC2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-benzyl-N-(furan-2-ylmethyl)acetamide
SMILESNC1CCc2nn(CC(=O)N(Cc3ccccc3)Cc3ccco3)c(=O)n2CC1
InChIInChI=1S/C21H25N5O3/c22-17-8-9-19-23-26(21(28)25(19)11-10-17)15-20(27)24(14-18-7-4-12-29-18)13-16-5-2-1-3-6-16/h1-7,12,17H,8-11,13-15,22H2
InChIKeyRTWYYXDSOONLMP-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.53
Rot. Bonds6

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

2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-benzyl-N-(furan-2-ylmethyl)acetamide (PubChem CID 91910899) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-benzyl-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-benzyl-N-(furan-2-ylmethyl)acetamide
PubChem CID91910899
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-benzyl-N-(furan-2-ylmethyl)acetamide
SMILESNC1CCc2nn(CC(=O)N(Cc3ccccc3)Cc3ccco3)c(=O)n2CC1
InChIInChI=1S/C21H25N5O3/c22-17-8-9-19-23-26(21(28)25(19)11-10-17)15-20(27)24(14-18-7-4-12-29-18)13-16-5-2-1-3-6-16/h1-7,12,17H,8-11,13-15,22H2
InChIKeyRTWYYXDSOONLMP-UHFFFAOYSA-N
XLogP1.53
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-benzyl-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-benzyl-N-(furan-2-ylmethyl)acetamide (CID 91910899) is 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-benzyl-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-benzyl-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-benzyl-N-(furan-2-ylmethyl)acetamide is NC1CCc2nn(CC(=O)N(Cc3ccccc3)Cc3ccco3)c(=O)n2CC1.
What is the InChIKey of 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-benzyl-N-(furan-2-ylmethyl)acetamide?
The InChIKey is RTWYYXDSOONLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c22-17-8-9-19-23-26(21(28)25(19)11-10-17)15-20(27)24(14-18-7-4-12-29-18)13-16-5-2-1-3-6-16/h1-7,12,17H,8-11,13-15,22H2.
What are the key properties of 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-benzyl-N-(furan-2-ylmethyl)acetamide?
2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-benzyl-N-(furan-2-ylmethyl)acetamide has a molecular weight of 395.46 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-benzyl-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 91910899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).