(1R,2S,7R,8R,9S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione

C20H15N3O3 — CID 119079360

IUPAC(1R,2S,7R,8R,9S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione
SMILESO=C1C=C[C@@]23[C@@H]4[C@@H]5[C@@H]6[C@@H]5[C@@H]2[C@]3(C1)[C@@H]6n1c(=O)n(-c2ccccc2)c(=O)n14
InChIInChI=1S/C20H15N3O3/c24-10-6-7-19-14-11-12-13(11)16(20(14,19)8-10)23-18(26)21(9-4-2-1-3-5-9)17(25)22(23)15(12)19/h1-7,11-16H,8H2/t11-,12+,13+,14+,15+,16-,19+,20-/m1/s1
InChIKeyVTZFPEJCFLLINX-UHSLXXNGSA-N
MW345.36 g/mol
LogP0.92
Rot. Bonds1

About (1R,2S,7R,8R,9S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione

(1R,2S,7R,8R,9S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione (PubChem CID 119079360) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is (1R,2S,7R,8R,9S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione.

Molecular Properties

Compound Name(1R,2S,7R,8R,9S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione
PubChem CID119079360
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name(1R,2S,7R,8R,9S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione
SMILESO=C1C=C[C@@]23[C@@H]4[C@@H]5[C@@H]6[C@@H]5[C@@H]2[C@]3(C1)[C@@H]6n1c(=O)n(-c2ccccc2)c(=O)n14
InChIInChI=1S/C20H15N3O3/c24-10-6-7-19-14-11-12-13(11)16(20(14,19)8-10)23-18(26)21(9-4-2-1-3-5-9)17(25)22(23)15(12)19/h1-7,11-16H,8H2/t11-,12+,13+,14+,15+,16-,19+,20-/m1/s1
InChIKeyVTZFPEJCFLLINX-UHSLXXNGSA-N
XLogP0.92
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2S,7R,8R,9S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,8R,9S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione?
The IUPAC name of (1R,2S,7R,8R,9S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione (CID 119079360) is (1R,2S,7R,8R,9S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione.
What is the SMILES notation for (1R,2S,7R,8R,9S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione?
The canonical SMILES for (1R,2S,7R,8R,9S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione is O=C1C=C[C@@]23[C@@H]4[C@@H]5[C@@H]6[C@@H]5[C@@H]2[C@]3(C1)[C@@H]6n1c(=O)n(-c2ccccc2)c(=O)n14.
What is the InChIKey of (1R,2S,7R,8R,9S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione?
The InChIKey is VTZFPEJCFLLINX-UHSLXXNGSA-N. The full InChI is InChI=1S/C20H15N3O3/c24-10-6-7-19-14-11-12-13(11)16(20(14,19)8-10)23-18(26)21(9-4-2-1-3-5-9)17(25)22(23)15(12)19/h1-7,11-16H,8H2/t11-,12+,13+,14+,15+,16-,19+,20-/m1/s1.
What are the key properties of (1R,2S,7R,8R,9S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione?
(1R,2S,7R,8R,9S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione has a molecular weight of 345.36 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,8R,9S,10S,11S,12S)-15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-5-ene-4,14,16-trione is sourced from PubChem (CID 119079360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).