9-chloro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione

C20H12ClN3O2 — CID 177308191

IUPAC9-chloro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2c3cc(Cl)ccc3c3ccccc3n12
InChIInChI=1S/C20H12ClN3O2/c21-13-10-11-16-15-8-4-5-9-17(15)23-19(25)22(14-6-2-1-3-7-14)20(26)24(23)18(16)12-13/h1-12H
InChIKeyFBNBPAHZMXESHM-UHFFFAOYSA-N
MW361.79 g/mol
LogP3.51
Rot. Bonds1

About 9-chloro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione

9-chloro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione (PubChem CID 177308191) has the molecular formula C20H12ClN3O2 and a molecular weight of 361.79 g/mol. Its IUPAC name is 9-chloro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione.

Molecular Properties

Compound Name9-chloro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione
PubChem CID177308191
Molecular FormulaC20H12ClN3O2
Molecular Weight361.79 g/mol
Exact Mass361.06
IUPAC Name9-chloro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2c3cc(Cl)ccc3c3ccccc3n12
InChIInChI=1S/C20H12ClN3O2/c21-13-10-11-16-15-8-4-5-9-17(15)23-19(25)22(14-6-2-1-3-7-14)20(26)24(23)18(16)12-13/h1-12H
InChIKeyFBNBPAHZMXESHM-UHFFFAOYSA-N
XLogP3.51
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-chloro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione with MolForge

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Related Compounds

9,16-Difluoro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),7(12),8,10,14,16-hexaene-3,5-dione
CID 177308182
4-Phenyl-10-(trifluoromethyl)-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione
CID 177308184
9-Fluoro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione
CID 177308187
10-Fluoro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione
CID 177308188
4-Phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione
CID 177308181
9,16-Dimethyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),7(12),8,10,14,16-hexaene-3,5-dione
CID 177308183
10-Tert-butyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione
CID 177308185
10-Methyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione
CID 177308190
8,10-Dimethyl-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione
CID 177308192

Frequently Asked Questions

What is the IUPAC name of 9-chloro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione?
The IUPAC name of 9-chloro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione (CID 177308191) is 9-chloro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione.
What is the SMILES notation for 9-chloro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione?
The canonical SMILES for 9-chloro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione is O=c1n(-c2ccccc2)c(=O)n2c3cc(Cl)ccc3c3ccccc3n12.
What is the InChIKey of 9-chloro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione?
The InChIKey is FBNBPAHZMXESHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O2/c21-13-10-11-16-15-8-4-5-9-17(15)23-19(25)22(14-6-2-1-3-7-14)20(26)24(23)18(16)12-13/h1-12H.
What are the key properties of 9-chloro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione?
9-chloro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione has a molecular weight of 361.79 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-4-phenyl-2,4,6-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7(12),8,10,13,15-hexaene-3,5-dione is sourced from PubChem (CID 177308191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).