(12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione

C18H17N3O2 — CID 5383412

IUPAC(12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1C1/C=C\C=C/C2C2CCC21
InChIInChI=1S/C18H17N3O2/c22-17-19(12-6-2-1-3-7-12)18(23)21-16-9-5-4-8-15(20(17)21)13-10-11-14(13)16/h1-9,13-16H,10-11H2/b8-4-,9-5-
InChIKeyZYBYLKWJSVYPOI-XEQVNJCQSA-N
MW307.35 g/mol
LogP2.05
Rot. Bonds1

About (12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione

(12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione (PubChem CID 5383412) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is (12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione.

Molecular Properties

Compound Name(12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione
PubChem CID5383412
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name(12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1C1/C=C\C=C/C2C2CCC21
InChIInChI=1S/C18H17N3O2/c22-17-19(12-6-2-1-3-7-12)18(23)21-16-9-5-4-8-15(20(17)21)13-10-11-14(13)16/h1-9,13-16H,10-11H2/b8-4-,9-5-
InChIKeyZYBYLKWJSVYPOI-XEQVNJCQSA-N
XLogP2.05
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione?
The IUPAC name of (12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione (CID 5383412) is (12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione.
What is the SMILES notation for (12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione?
The canonical SMILES for (12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione is O=c1n(-c2ccccc2)c(=O)n2n1C1/C=C\C=C/C2C2CCC21.
What is the InChIKey of (12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione?
The InChIKey is ZYBYLKWJSVYPOI-XEQVNJCQSA-N. The full InChI is InChI=1S/C18H17N3O2/c22-17-19(12-6-2-1-3-7-12)18(23)21-16-9-5-4-8-15(20(17)21)13-10-11-14(13)16/h1-9,13-16H,10-11H2/b8-4-,9-5-.
What are the key properties of (12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione?
(12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione has a molecular weight of 307.35 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione is sourced from PubChem (CID 5383412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).