2-(1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaen-12-yl)acetamide

C13H13N3O — CID 91471619

IUPAC2-(1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaen-12-yl)acetamide
SMILESNC(=O)CC1=CC=C2CC=CC3=C2N1CC=N3
InChIInChI=1S/C13H13N3O/c14-12(17)8-10-5-4-9-2-1-3-11-13(9)16(10)7-6-15-11/h1,3-6H,2,7-8H2,(H2,14,17)
InChIKeyARHHPIIFFBETBO-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.24
Rot. Bonds2

About 2-(1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaen-12-yl)acetamide

2-(1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaen-12-yl)acetamide (PubChem CID 91471619) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-(1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaen-12-yl)acetamide.

Molecular Properties

Compound Name2-(1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaen-12-yl)acetamide
PubChem CID91471619
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name2-(1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaen-12-yl)acetamide
SMILESNC(=O)CC1=CC=C2CC=CC3=C2N1CC=N3
InChIInChI=1S/C13H13N3O/c14-12(17)8-10-5-4-9-2-1-3-11-13(9)16(10)7-6-15-11/h1,3-6H,2,7-8H2,(H2,14,17)
InChIKeyARHHPIIFFBETBO-UHFFFAOYSA-N
XLogP1.24
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaen-12-yl)acetamide?
The IUPAC name of 2-(1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaen-12-yl)acetamide (CID 91471619) is 2-(1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaen-12-yl)acetamide.
What is the SMILES notation for 2-(1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaen-12-yl)acetamide?
The canonical SMILES for 2-(1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaen-12-yl)acetamide is NC(=O)CC1=CC=C2CC=CC3=C2N1CC=N3.
What is the InChIKey of 2-(1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaen-12-yl)acetamide?
The InChIKey is ARHHPIIFFBETBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c14-12(17)8-10-5-4-9-2-1-3-11-13(9)16(10)7-6-15-11/h1,3-6H,2,7-8H2,(H2,14,17).
What are the key properties of 2-(1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaen-12-yl)acetamide?
2-(1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaen-12-yl)acetamide has a molecular weight of 227.27 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,9,11-pentaen-12-yl)acetamide is sourced from PubChem (CID 91471619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).