(1R,7S,8S,11S)-3,5-dioxo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-1-carbonitrile

C17H12N4O2 — CID 94037193

IUPAC(1R,7S,8S,11S)-3,5-dioxo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-1-carbonitrile
SMILESN#C[C@@]12C=C[C@@H]([C@H]3C=C[C@@H]31)n1c(=O)n(-c3ccccc3)c(=O)n12
InChIInChI=1S/C17H12N4O2/c18-10-17-9-8-14(12-6-7-13(12)17)20-15(22)19(16(23)21(17)20)11-4-2-1-3-5-11/h1-9,12-14H/t12-,13-,14-,17-/m0/s1
InChIKeyWREBPHQLKCHKIM-WSMBLCCSSA-N
MW304.31 g/mol
LogP0.95
Rot. Bonds1

About (1R,7S,8S,11S)-3,5-dioxo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-1-carbonitrile

(1R,7S,8S,11S)-3,5-dioxo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-1-carbonitrile (PubChem CID 94037193) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is (1R,7S,8S,11S)-3,5-dioxo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-1-carbonitrile.

Molecular Properties

Compound Name(1R,7S,8S,11S)-3,5-dioxo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-1-carbonitrile
PubChem CID94037193
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name(1R,7S,8S,11S)-3,5-dioxo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-1-carbonitrile
SMILESN#C[C@@]12C=C[C@@H]([C@H]3C=C[C@@H]31)n1c(=O)n(-c3ccccc3)c(=O)n12
InChIInChI=1S/C17H12N4O2/c18-10-17-9-8-14(12-6-7-13(12)17)20-15(22)19(16(23)21(17)20)11-4-2-1-3-5-11/h1-9,12-14H/t12-,13-,14-,17-/m0/s1
InChIKeyWREBPHQLKCHKIM-WSMBLCCSSA-N
XLogP0.95
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,7S,8S,11S)-3,5-dioxo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,7R,8R,11S)-3,5-dioxo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-8-carbonitrile
CID 94037201
(1S,8S,14S,17S)-11-phenyl-9,11,13-triazapentacyclo[6.5.4.02,7.09,13.014,17]heptadeca-2,4,6,15-tetraene-10,12-dione
CID 98556618
(1R,7S,8S,11S)-1,13-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 94037430
(1S,2S,3R,5R,6S,7S)-1,2,3,5-tetramethyl-10-phenyl-4-oxa-8,10,12-triazapentacyclo[5.5.2.02,6.03,5.08,12]tetradec-13-ene-9,11-dione
CID 98556111
(1S,7R,8S,11R)-12-bromo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 94037190
(1S,2S,10S,11S)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-12-carbonitrile
CID 99954820
(1R,6R,9R,10S)-7,8-dimethyl-13-phenyl-11,13,15-triazapentacyclo[8.5.2.01,6.06,9.011,15]heptadeca-7,16-diene-12,14-dione
CID 94037211
(1S,2R,7S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadeca-3,5-diene-14,16-dione
CID 124788663
14-phenyl-12,14,16-triazatetracyclo[9.5.1.06,17.012,16]heptadeca-2,4,6(17),7,9-pentaene-13,15-dione
CID 12513435
(12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione
CID 5383412
(1R,2R,3R,9R,10S,11R,12R,13S)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-1-carbonitrile
CID 119079400
(1S,2S,3R,9R,10R,11R,12R,13R)-5,7-dioxo-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-1-carbonitrile
CID 124784716

Frequently Asked Questions

What is the IUPAC name of (1R,7S,8S,11S)-3,5-dioxo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-1-carbonitrile?
The IUPAC name of (1R,7S,8S,11S)-3,5-dioxo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-1-carbonitrile (CID 94037193) is (1R,7S,8S,11S)-3,5-dioxo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-1-carbonitrile.
What is the SMILES notation for (1R,7S,8S,11S)-3,5-dioxo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-1-carbonitrile?
The canonical SMILES for (1R,7S,8S,11S)-3,5-dioxo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-1-carbonitrile is N#C[C@@]12C=C[C@@H]([C@H]3C=C[C@@H]31)n1c(=O)n(-c3ccccc3)c(=O)n12.
What is the InChIKey of (1R,7S,8S,11S)-3,5-dioxo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-1-carbonitrile?
The InChIKey is WREBPHQLKCHKIM-WSMBLCCSSA-N. The full InChI is InChI=1S/C17H12N4O2/c18-10-17-9-8-14(12-6-7-13(12)17)20-15(22)19(16(23)21(17)20)11-4-2-1-3-5-11/h1-9,12-14H/t12-,13-,14-,17-/m0/s1.
What are the key properties of (1R,7S,8S,11S)-3,5-dioxo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-1-carbonitrile?
(1R,7S,8S,11S)-3,5-dioxo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-1-carbonitrile has a molecular weight of 304.31 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,8S,11S)-3,5-dioxo-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-1-carbonitrile is sourced from PubChem (CID 94037193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).