1-[4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)phenyl]ethanone

C17H12N4O — CID 162648911

IUPAC1-[4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cnc3c4cccnc4nn3c2)cc1
InChIInChI=1S/C17H12N4O/c1-11(22)12-4-6-13(7-5-12)14-9-19-17-15-3-2-8-18-16(15)20-21(17)10-14/h2-10H,1H3
InChIKeyCGJGTRLHLAPGEE-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.15
Rot. Bonds2

About 1-[4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)phenyl]ethanone

1-[4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)phenyl]ethanone (PubChem CID 162648911) has the molecular formula C17H12N4O and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-[4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)phenyl]ethanone
PubChem CID162648911
Molecular FormulaC17H12N4O
Molecular Weight288.31 g/mol
Exact Mass288.10
IUPAC Name1-[4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cnc3c4cccnc4nn3c2)cc1
InChIInChI=1S/C17H12N4O/c1-11(22)12-4-6-13(7-5-12)14-9-19-17-15-3-2-8-18-16(15)20-21(17)10-14/h2-10H,1H3
InChIKeyCGJGTRLHLAPGEE-UHFFFAOYSA-N
XLogP3.15
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)phenyl]ethanone (CID 162648911) is 1-[4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)phenyl]ethanone is CC(=O)c1ccc(-c2cnc3c4cccnc4nn3c2)cc1.
What is the InChIKey of 1-[4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)phenyl]ethanone?
The InChIKey is CGJGTRLHLAPGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O/c1-11(22)12-4-6-13(7-5-12)14-9-19-17-15-3-2-8-18-16(15)20-21(17)10-14/h2-10H,1H3.
What are the key properties of 1-[4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)phenyl]ethanone?
1-[4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)phenyl]ethanone has a molecular weight of 288.31 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)phenyl]ethanone is sourced from PubChem (CID 162648911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).