(8S,12S)-8-phenyl-1,5,9-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-6,19-dione

C23H27N3O2 — CID 10970871

IUPAC(8S,12S)-8-phenyl-1,5,9-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-6,19-dione
SMILESO=C1C[C@@H](c2ccccc2)NCC[C@@H]2CN(CCCN1)C(=O)c1ccccc12
InChIInChI=1S/C23H27N3O2/c27-22-15-21(17-7-2-1-3-8-17)24-13-11-18-16-26(14-6-12-25-22)23(28)20-10-5-4-9-19(18)20/h1-5,7-10,18,21,24H,6,11-16H2,(H,25,27)/t18-,21+/m1/s1
InChIKeyYLOOKVSZLSAFTR-NQIIRXRSSA-N
MW377.49 g/mol
LogP2.86
Rot. Bonds1

About (8S,12S)-8-phenyl-1,5,9-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-6,19-dione

(8S,12S)-8-phenyl-1,5,9-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-6,19-dione (PubChem CID 10970871) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (8S,12S)-8-phenyl-1,5,9-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-6,19-dione.

Molecular Properties

Compound Name(8S,12S)-8-phenyl-1,5,9-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-6,19-dione
PubChem CID10970871
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name(8S,12S)-8-phenyl-1,5,9-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-6,19-dione
SMILESO=C1C[C@@H](c2ccccc2)NCC[C@@H]2CN(CCCN1)C(=O)c1ccccc12
InChIInChI=1S/C23H27N3O2/c27-22-15-21(17-7-2-1-3-8-17)24-13-11-18-16-26(14-6-12-25-22)23(28)20-10-5-4-9-19(18)20/h1-5,7-10,18,21,24H,6,11-16H2,(H,25,27)/t18-,21+/m1/s1
InChIKeyYLOOKVSZLSAFTR-NQIIRXRSSA-N
XLogP2.86
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8S,12S)-8-phenyl-1,5,9-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-6,19-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S,12S)-8-phenyl-1,5,9-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-6,19-dione?
The IUPAC name of (8S,12S)-8-phenyl-1,5,9-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-6,19-dione (CID 10970871) is (8S,12S)-8-phenyl-1,5,9-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-6,19-dione.
What is the SMILES notation for (8S,12S)-8-phenyl-1,5,9-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-6,19-dione?
The canonical SMILES for (8S,12S)-8-phenyl-1,5,9-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-6,19-dione is O=C1C[C@@H](c2ccccc2)NCC[C@@H]2CN(CCCN1)C(=O)c1ccccc12.
What is the InChIKey of (8S,12S)-8-phenyl-1,5,9-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-6,19-dione?
The InChIKey is YLOOKVSZLSAFTR-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H27N3O2/c27-22-15-21(17-7-2-1-3-8-17)24-13-11-18-16-26(14-6-12-25-22)23(28)20-10-5-4-9-19(18)20/h1-5,7-10,18,21,24H,6,11-16H2,(H,25,27)/t18-,21+/m1/s1.
What are the key properties of (8S,12S)-8-phenyl-1,5,9-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-6,19-dione?
(8S,12S)-8-phenyl-1,5,9-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-6,19-dione has a molecular weight of 377.49 g/mol, XLogP of 2.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,12S)-8-phenyl-1,5,9-triazatricyclo[10.7.1.013,18]icosa-13,15,17-triene-6,19-dione is sourced from PubChem (CID 10970871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).