(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

C17H12N4O2 — CID 124784716

IUPAC(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
SMILESN#C[C@]12[C@@H]3[C@@H]4[C@@H]5[C@@H]3[C@H]1n1c(=O)n(-c3ccccc3)c(=O)n1[C@H]5[C@@H]42
InChIInChI=1S/C17H12N4O2/c18-6-17-11-9-8-10(11)14(17)21-16(23)19(7-4-2-1-3-5-7)15(22)20(21)13(8)12(9)17/h1-5,8-14H/t8-,9+,10+,11-,12-,13-,14-,17-/m1/s1
InChIKeyVMXWMNBAHBHUAA-QPWCMRPJSA-N
MW304.31 g/mol
LogP0.54
Rot. Bonds1

About (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

(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 (PubChem CID 124784716) has the molecular formula C17H12N4O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124784716
Molecular FormulaC17H12N4O2
Molecular Weight304.31 g/mol
Exact Mass304.10
IUPAC Name(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
SMILESN#C[C@]12[C@@H]3[C@@H]4[C@@H]5[C@@H]3[C@H]1n1c(=O)n(-c3ccccc3)c(=O)n1[C@H]5[C@@H]42
InChIInChI=1S/C17H12N4O2/c18-6-17-11-9-8-10(11)14(17)21-16(23)19(7-4-2-1-3-5-7)15(22)20(21)13(8)12(9)17/h1-5,8-14H/t8-,9+,10+,11-,12-,13-,14-,17-/m1/s1
InChIKeyVMXWMNBAHBHUAA-QPWCMRPJSA-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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C[C@]12[C@@H]3[C@@H]4[C@@H]5[C@@H]3[C@H]1n1c(=O)n(-c3ccccc3)c(=O)n1[C@H]5[C@@H]42.
What is the InChIKey of (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?
The InChIKey is VMXWMNBAHBHUAA-QPWCMRPJSA-N. The full InChI is InChI=1S/C17H12N4O2/c18-6-17-11-9-8-10(11)14(17)21-16(23)19(7-4-2-1-3-5-7)15(22)20(21)13(8)12(9)17/h1-5,8-14H/t8-,9+,10+,11-,12-,13-,14-,17-/m1/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 124784716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).