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

C14H21N5O3 — CID 91922670

IUPACN-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-(2-oxopyrrolidin-1-yl)acetamide
SMILESCn1nc2n(c1=O)CCC(NC(=O)CN1CCCC1=O)CC2
InChIInChI=1S/C14H21N5O3/c1-17-14(22)19-8-6-10(4-5-11(19)16-17)15-12(20)9-18-7-2-3-13(18)21/h10H,2-9H2,1H3,(H,15,20)
InChIKeyOXAFDPLBGXFMNK-UHFFFAOYSA-N
MW307.35 g/mol
LogP-0.97
Rot. Bonds3

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

N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-(2-oxopyrrolidin-1-yl)acetamide (PubChem CID 91922670) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-(2-oxopyrrolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-(2-oxopyrrolidin-1-yl)acetamide
PubChem CID91922670
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC NameN-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-(2-oxopyrrolidin-1-yl)acetamide
SMILESCn1nc2n(c1=O)CCC(NC(=O)CN1CCCC1=O)CC2
InChIInChI=1S/C14H21N5O3/c1-17-14(22)19-8-6-10(4-5-11(19)16-17)15-12(20)9-18-7-2-3-13(18)21/h10H,2-9H2,1H3,(H,15,20)
InChIKeyOXAFDPLBGXFMNK-UHFFFAOYSA-N
XLogP-0.97
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-(2-oxopyrrolidin-1-yl)acetamide?
The IUPAC name of N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-(2-oxopyrrolidin-1-yl)acetamide (CID 91922670) is N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-(2-oxopyrrolidin-1-yl)acetamide.
What is the SMILES notation for N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-(2-oxopyrrolidin-1-yl)acetamide?
The canonical SMILES for N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-(2-oxopyrrolidin-1-yl)acetamide is Cn1nc2n(c1=O)CCC(NC(=O)CN1CCCC1=O)CC2.
What is the InChIKey of N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-(2-oxopyrrolidin-1-yl)acetamide?
The InChIKey is OXAFDPLBGXFMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-17-14(22)19-8-6-10(4-5-11(19)16-17)15-12(20)9-18-7-2-3-13(18)21/h10H,2-9H2,1H3,(H,15,20).
What are the key properties of N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-(2-oxopyrrolidin-1-yl)acetamide?
N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-(2-oxopyrrolidin-1-yl)acetamide has a molecular weight of 307.35 g/mol, XLogP of -0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-2-(2-oxopyrrolidin-1-yl)acetamide is sourced from PubChem (CID 91922670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).