1-phenyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone

C17H13N3O — CID 118916984

IUPAC1-phenyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone
SMILESO=C(CC1c2ncccc2-c2cncn21)c1ccccc1
InChIInChI=1S/C17H13N3O/c21-16(12-5-2-1-3-6-12)9-14-17-13(7-4-8-19-17)15-10-18-11-20(14)15/h1-8,10-11,14H,9H2
InChIKeyYIMOIRAWKZAFML-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.12
Rot. Bonds3

About 1-phenyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone

1-phenyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone (PubChem CID 118916984) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-phenyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone.

Molecular Properties

Compound Name1-phenyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone
PubChem CID118916984
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name1-phenyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone
SMILESO=C(CC1c2ncccc2-c2cncn21)c1ccccc1
InChIInChI=1S/C17H13N3O/c21-16(12-5-2-1-3-6-12)9-14-17-13(7-4-8-19-17)15-10-18-11-20(14)15/h1-8,10-11,14H,9H2
InChIKeyYIMOIRAWKZAFML-UHFFFAOYSA-N
XLogP3.12
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone?
The IUPAC name of 1-phenyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone (CID 118916984) is 1-phenyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone.
What is the SMILES notation for 1-phenyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone?
The canonical SMILES for 1-phenyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone is O=C(CC1c2ncccc2-c2cncn21)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone?
The InChIKey is YIMOIRAWKZAFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c21-16(12-5-2-1-3-6-12)9-14-17-13(7-4-8-19-17)15-10-18-11-20(14)15/h1-8,10-11,14H,9H2.
What are the key properties of 1-phenyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone?
1-phenyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone has a molecular weight of 275.31 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone is sourced from PubChem (CID 118916984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).