6-phenyl-4,6,8-triazatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione

C17H17N3O2 — CID 13484337

IUPAC6-phenyl-4,6,8-triazatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1CC1=C(C2)C2CCC1C2
InChIInChI=1S/C17H17N3O2/c21-16-18-9-14-11-6-7-12(8-11)15(14)10-19(18)17(22)20(16)13-4-2-1-3-5-13/h1-5,11-12H,6-10H2
InChIKeySZCJDHKZKPJCDN-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.54
Rot. Bonds1

About 6-phenyl-4,6,8-triazatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione

6-phenyl-4,6,8-triazatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione (PubChem CID 13484337) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 6-phenyl-4,6,8-triazatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione.

Molecular Properties

Compound Name6-phenyl-4,6,8-triazatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione
PubChem CID13484337
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name6-phenyl-4,6,8-triazatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1CC1=C(C2)C2CCC1C2
InChIInChI=1S/C17H17N3O2/c21-16-18-9-14-11-6-7-12(8-11)15(14)10-19(18)17(22)20(16)13-4-2-1-3-5-13/h1-5,11-12H,6-10H2
InChIKeySZCJDHKZKPJCDN-UHFFFAOYSA-N
XLogP1.54
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-4,6,8-triazatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione?
The IUPAC name of 6-phenyl-4,6,8-triazatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione (CID 13484337) is 6-phenyl-4,6,8-triazatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione.
What is the SMILES notation for 6-phenyl-4,6,8-triazatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione?
The canonical SMILES for 6-phenyl-4,6,8-triazatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione is O=c1n(-c2ccccc2)c(=O)n2n1CC1=C(C2)C2CCC1C2.
What is the InChIKey of 6-phenyl-4,6,8-triazatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione?
The InChIKey is SZCJDHKZKPJCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c21-16-18-9-14-11-6-7-12(8-11)15(14)10-19(18)17(22)20(16)13-4-2-1-3-5-13/h1-5,11-12H,6-10H2.
What are the key properties of 6-phenyl-4,6,8-triazatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione?
6-phenyl-4,6,8-triazatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione has a molecular weight of 295.34 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-4,6,8-triazatetracyclo[9.2.1.02,10.04,8]tetradec-2(10)-ene-5,7-dione is sourced from PubChem (CID 13484337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).