15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,9.07,12.08,11.013,17]heptadec-4-ene-14,16-dione

C20H17N3O2 — CID 90482165

IUPAC15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,9.07,12.08,11.013,17]heptadec-4-ene-14,16-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1C1C3C4C5C3C13CC=CCC53C42
InChIInChI=1S/C20H17N3O2/c24-17-21(10-6-2-1-3-7-10)18(25)23-16-12-11-13-14(12)20(16)9-5-4-8-19(13,20)15(11)22(17)23/h1-7,11-16H,8-9H2
InChIKeyVJTMZINAWGVKDV-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.74
Rot. Bonds1

About 15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,9.07,12.08,11.013,17]heptadec-4-ene-14,16-dione

15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,9.07,12.08,11.013,17]heptadec-4-ene-14,16-dione (PubChem CID 90482165) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,9.07,12.08,11.013,17]heptadec-4-ene-14,16-dione.

Molecular Properties

Compound Name15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,9.07,12.08,11.013,17]heptadec-4-ene-14,16-dione
PubChem CID90482165
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,9.07,12.08,11.013,17]heptadec-4-ene-14,16-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1C1C3C4C5C3C13CC=CCC53C42
InChIInChI=1S/C20H17N3O2/c24-17-21(10-6-2-1-3-7-10)18(25)23-16-12-11-13-14(12)20(16)9-5-4-8-19(13,20)15(11)22(17)23/h1-7,11-16H,8-9H2
InChIKeyVJTMZINAWGVKDV-UHFFFAOYSA-N
XLogP1.74
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,9.07,12.08,11.013,17]heptadec-4-ene-14,16-dione?
The IUPAC name of 15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,9.07,12.08,11.013,17]heptadec-4-ene-14,16-dione (CID 90482165) is 15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,9.07,12.08,11.013,17]heptadec-4-ene-14,16-dione.
What is the SMILES notation for 15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,9.07,12.08,11.013,17]heptadec-4-ene-14,16-dione?
The canonical SMILES for 15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,9.07,12.08,11.013,17]heptadec-4-ene-14,16-dione is O=c1n(-c2ccccc2)c(=O)n2n1C1C3C4C5C3C13CC=CCC53C42.
What is the InChIKey of 15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,9.07,12.08,11.013,17]heptadec-4-ene-14,16-dione?
The InChIKey is VJTMZINAWGVKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c24-17-21(10-6-2-1-3-7-10)18(25)23-16-12-11-13-14(12)20(16)9-5-4-8-19(13,20)15(11)22(17)23/h1-7,11-16H,8-9H2.
What are the key properties of 15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,9.07,12.08,11.013,17]heptadec-4-ene-14,16-dione?
15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,9.07,12.08,11.013,17]heptadec-4-ene-14,16-dione has a molecular weight of 331.38 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-phenyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,9.07,12.08,11.013,17]heptadec-4-ene-14,16-dione is sourced from PubChem (CID 90482165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).