(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

C17H12N4O2 — CID 94037201

IUPAC(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
SMILESN#C[C@]12C=C[C@@H]1[C@@H]1C=C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n21
InChIInChI=1S/C17H12N4O2/c18-10-17-9-8-12(17)13-6-7-14(17)21-16(23)19(15(22)20(13)21)11-4-2-1-3-5-11/h1-9,12-14H/t12-,13+,14-,17-/m1/s1
InChIKeyNSULHBDHVWVZNM-UMPJEAMMSA-N
MW304.31 g/mol
LogP1.16
Rot. Bonds1

About (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

(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 (PubChem CID 94037201) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID94037201
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name(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
SMILESN#C[C@]12C=C[C@@H]1[C@@H]1C=C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n21
InChIInChI=1S/C17H12N4O2/c18-10-17-9-8-12(17)13-6-7-14(17)21-16(23)19(15(22)20(13)21)11-4-2-1-3-5-11/h1-9,12-14H/t12-,13+,14-,17-/m1/s1
InChIKeyNSULHBDHVWVZNM-UMPJEAMMSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(1S,7S,8S,11S)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98557215
(1S,7S,8S,11R)-8,9,10-trimethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98557212
(1S,7S,8R,11R)-8,9,10,11-tetramethyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98163682
(1S,7S,8R,9S,10R,11R)-9,10-dibromo-8-fluoro-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 98556041
10-methyl-4-phenyl-8,9-bis(trideuteriomethyl)-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 90487313
(1S,2S,3R,4R,5R,6R,7S,13R,14S,15S)-10,18-diphenyl-8,10,12,16,18,20-hexazanonacyclo[13.5.2.02,7.02,14.03,6.04,14.05,13.08,12.016,20]docos-21-ene-9,11,17,19-tetrone
CID 119079357
(1S,7S,8S,11S)-9,10-ditert-butyl-4-phenyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 98164309
(12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione
CID 5383412
(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
(3R,7R)-6-methyl-11-phenyl-3-propan-2-yl-9,11,13-triazapentacyclo[6.5.2.02,6.02,7.09,13]pentadec-14-ene-5,10,12-trione
CID 100934439
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C[C@]12C=C[C@@H]1[C@@H]1C=C[C@H]2n2c(=O)n(-c3ccccc3)c(=O)n21.
What is the InChIKey of (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?
The InChIKey is NSULHBDHVWVZNM-UMPJEAMMSA-N. The full InChI is InChI=1S/C17H12N4O2/c18-10-17-9-8-12(17)13-6-7-14(17)21-16(23)19(15(22)20(13)21)11-4-2-1-3-5-11/h1-9,12-14H/t12-,13+,14-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 304.31 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 94037201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).