N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide

C18H23N5O2 — CID 46524812

IUPACN-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide
SMILESO=C(CNC(=O)Cc1ccccc1)NCc1nnc2n1CCCCC2
InChIInChI=1S/C18H23N5O2/c24-17(11-14-7-3-1-4-8-14)20-13-18(25)19-12-16-22-21-15-9-5-2-6-10-23(15)16/h1,3-4,7-8H,2,5-6,9-13H2,(H,19,25)(H,20,24)
InChIKeyCZFFIVAIHKWCPY-UHFFFAOYSA-N
MW341.41 g/mol
LogP0.98
Rot. Bonds6

About N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide

N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide (PubChem CID 46524812) has the molecular formula C18H23N5O2 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide
PubChem CID46524812
Molecular FormulaC18H23N5O2
Molecular Weight341.41 g/mol
Exact Mass341.19
IUPAC NameN-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide
SMILESO=C(CNC(=O)Cc1ccccc1)NCc1nnc2n1CCCCC2
InChIInChI=1S/C18H23N5O2/c24-17(11-14-7-3-1-4-8-14)20-13-18(25)19-12-16-22-21-15-9-5-2-6-10-23(15)16/h1,3-4,7-8H,2,5-6,9-13H2,(H,19,25)(H,20,24)
InChIKeyCZFFIVAIHKWCPY-UHFFFAOYSA-N
XLogP0.98
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-naphthalen-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 46524881
4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 47044256
3-fluoro-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide
CID 78837123
3-(difluoromethoxy)-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide
CID 47019780
1-(2-hydroxy-3-phenylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 110937101
4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 87045977
4-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-4-thiophen-2-ylbutanamide
CID 47014546
2-(4-methylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47017167
2-(4-bromophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 51304500
3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 657668
N-[[7-[[4-(dimethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-phenylacetamide
CID 26359119
N-[2-oxo-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]ethyl]-2-phenylacetamide
CID 41438782

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide?
The IUPAC name of N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide (CID 46524812) is N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide.
What is the SMILES notation for N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide?
The canonical SMILES for N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide is O=C(CNC(=O)Cc1ccccc1)NCc1nnc2n1CCCCC2.
What is the InChIKey of N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide?
The InChIKey is CZFFIVAIHKWCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c24-17(11-14-7-3-1-4-8-14)20-13-18(25)19-12-16-22-21-15-9-5-2-6-10-23(15)16/h1,3-4,7-8H,2,5-6,9-13H2,(H,19,25)(H,20,24).
What are the key properties of N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide?
N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide has a molecular weight of 341.41 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide is sourced from PubChem (CID 46524812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).