(8S)-6-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C21H19N3O2 — CID 6953778

IUPAC(8S)-6-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1Cc1ccccc1
InChIInChI=1S/C21H19N3O2/c25-20-13-23(11-14-6-2-1-3-7-14)21(26)19-10-16-15-8-4-5-9-17(15)22-18(16)12-24(19)20/h1-9,19,22H,10-13H2/t19-/m0/s1
InChIKeyJMRZUMJNCBAQBZ-IBGZPJMESA-N
MW345.40 g/mol
LogP2.46
Rot. Bonds2

About (8S)-6-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(8S)-6-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 6953778) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is (8S)-6-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(8S)-6-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID6953778
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name(8S)-6-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1Cc1ccccc1
InChIInChI=1S/C21H19N3O2/c25-20-13-23(11-14-6-2-1-3-7-14)21(26)19-10-16-15-8-4-5-9-17(15)22-18(16)12-24(19)20/h1-9,19,22H,10-13H2/t19-/m0/s1
InChIKeyJMRZUMJNCBAQBZ-IBGZPJMESA-N
XLogP2.46
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (8S)-6-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-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)-6-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (8S)-6-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 6953778) is (8S)-6-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (8S)-6-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (8S)-6-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1Cc1ccccc1.
What is the InChIKey of (8S)-6-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is JMRZUMJNCBAQBZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19N3O2/c25-20-13-23(11-14-6-2-1-3-7-14)21(26)19-10-16-15-8-4-5-9-17(15)22-18(16)12-24(19)20/h1-9,19,22H,10-13H2/t19-/m0/s1.
What are the key properties of (8S)-6-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(8S)-6-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 345.40 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-6-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 6953778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).