(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

C17H12N4O2 — CID 99954820

IUPAC(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
SMILESN#CC12C3[C@@H]4C5[C@@H]3[C@@H]1C([C@@H]42)n1c(=O)n(-c2ccccc2)c(=O)n15
InChIInChI=1S/C17H12N4O2/c18-6-17-10-8-11(17)14-12(17)9(10)13(8)20-15(22)19(16(23)21(14)20)7-4-2-1-3-5-7/h1-5,8-14H/t8-,9-,10?,11+,12+,13?,14?,17?/m0/s1
InChIKeyDLFHPYYYIIHRHQ-VTZAOAEWSA-N
MW304.31 g/mol
LogP0.54
Rot. Bonds1

About (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

(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 (PubChem CID 99954820) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99954820
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name(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
SMILESN#CC12C3[C@@H]4C5[C@@H]3[C@@H]1C([C@@H]42)n1c(=O)n(-c2ccccc2)c(=O)n15
InChIInChI=1S/C17H12N4O2/c18-6-17-10-8-11(17)14-12(17)9(10)13(8)20-15(22)19(16(23)21(14)20)7-4-2-1-3-5-7/h1-5,8-14H/t8-,9-,10?,11+,12+,13?,14?,17?/m0/s1
InChIKeyDLFHPYYYIIHRHQ-VTZAOAEWSA-N
XLogP0.54
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 ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(1R,2R,10R,11R)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 100895798
(1S,10S)-13-hydroxy-13-(4-methylphenyl)-6-phenyl-4,6,8-triazahexacyclo[7.5.0.02,14.03,11.04,8.010,12]tetradecane-5,7-dione
CID 166637036
5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,10.03,7.09,11]dodecane-4,6-dione
CID 12753485
(1S,2S,3S,9S,10R,11S,12S,13S)-1-methyl-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,12.03,11.04,8.010,13]tridecane-5,7-dione
CID 119079407
(1S,2S,8R,10S,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione
CID 98557314
(1S,2S,3R,9R,10S,11R)-12-(methoxymethyl)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 98163496
(1S,2S,8S,10R,11S,12S)-10-methyl-5-phenyl-3,5,7-triazapentacyclo[6.4.0.02,11.03,7.010,12]dodecane-4,6-dione
CID 98557315
(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,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
15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,9.07,12.08,11.013,17]heptadec-4-ene-14,16-dione
CID 90482165

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#CC12C3[C@@H]4C5[C@@H]3[C@@H]1C([C@@H]42)n1c(=O)n(-c2ccccc2)c(=O)n15.
What is the InChIKey of (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?
The InChIKey is DLFHPYYYIIHRHQ-VTZAOAEWSA-N. The full InChI is InChI=1S/C17H12N4O2/c18-6-17-10-8-11(17)14-12(17)9(10)13(8)20-15(22)19(16(23)21(14)20)7-4-2-1-3-5-7/h1-5,8-14H/t8-,9-,10?,11+,12+,13?,14?,17?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 304.31 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99954820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).