(15R)-13-benzyl-15-ethenyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11-hexaen-17-one

C23H19N3O — CID 134961035

IUPAC(15R)-13-benzyl-15-ethenyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11-hexaen-17-one
SMILESC=C[C@@H]1CN(Cc2ccccc2)c2nc3cc4ccccc4cc3c(=O)n21
InChIInChI=1S/C23H19N3O/c1-2-19-15-25(14-16-8-4-3-5-9-16)23-24-21-13-18-11-7-6-10-17(18)12-20(21)22(27)26(19)23/h2-13,19H,1,14-15H2/t19-/m1/s1
InChIKeyKLFSQVMLAFUWFY-LJQANCHMSA-N
MW353.43 g/mol
LogP4.30
Rot. Bonds3

About (15R)-13-benzyl-15-ethenyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11-hexaen-17-one

(15R)-13-benzyl-15-ethenyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11-hexaen-17-one (PubChem CID 134961035) has the molecular formula C23H19N3O and a molecular weight of 353.43 g/mol. Its IUPAC name is (15R)-13-benzyl-15-ethenyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11-hexaen-17-one.

Molecular Properties

Compound Name(15R)-13-benzyl-15-ethenyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11-hexaen-17-one
PubChem CID134961035
Molecular FormulaC23H19N3O
Molecular Weight353.43 g/mol
Exact Mass353.15
IUPAC Name(15R)-13-benzyl-15-ethenyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11-hexaen-17-one
SMILESC=C[C@@H]1CN(Cc2ccccc2)c2nc3cc4ccccc4cc3c(=O)n21
InChIInChI=1S/C23H19N3O/c1-2-19-15-25(14-16-8-4-3-5-9-16)23-24-21-13-18-11-7-6-10-17(18)12-20(21)22(27)26(19)23/h2-13,19H,1,14-15H2/t19-/m1/s1
InChIKeyKLFSQVMLAFUWFY-LJQANCHMSA-N
XLogP4.30
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (15R)-13-benzyl-15-ethenyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11-hexaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R)-13-benzyl-15-ethenyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11-hexaen-17-one?
The IUPAC name of (15R)-13-benzyl-15-ethenyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11-hexaen-17-one (CID 134961035) is (15R)-13-benzyl-15-ethenyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11-hexaen-17-one.
What is the SMILES notation for (15R)-13-benzyl-15-ethenyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11-hexaen-17-one?
The canonical SMILES for (15R)-13-benzyl-15-ethenyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11-hexaen-17-one is C=C[C@@H]1CN(Cc2ccccc2)c2nc3cc4ccccc4cc3c(=O)n21.
What is the InChIKey of (15R)-13-benzyl-15-ethenyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11-hexaen-17-one?
The InChIKey is KLFSQVMLAFUWFY-LJQANCHMSA-N. The full InChI is InChI=1S/C23H19N3O/c1-2-19-15-25(14-16-8-4-3-5-9-16)23-24-21-13-18-11-7-6-10-17(18)12-20(21)22(27)26(19)23/h2-13,19H,1,14-15H2/t19-/m1/s1.
What are the key properties of (15R)-13-benzyl-15-ethenyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11-hexaen-17-one?
(15R)-13-benzyl-15-ethenyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11-hexaen-17-one has a molecular weight of 353.43 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-13-benzyl-15-ethenyl-11,13,16-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11-hexaen-17-one is sourced from PubChem (CID 134961035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).