13-methyl-15-phenyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione

C20H12N4O2 — CID 155814510

IUPAC13-methyl-15-phenyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione
SMILESCc1nn(-c2ccccc2)c2nc3c(nc12)C(=O)C(=O)c1ccccc1-3
InChIInChI=1S/C20H12N4O2/c1-11-15-20(24(23-11)12-7-3-2-4-8-12)22-16-13-9-5-6-10-14(13)18(25)19(26)17(16)21-15/h2-10H,1H3
InChIKeyPWRTZDGZLAAVCL-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.17
Rot. Bonds1

About 13-methyl-15-phenyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione

13-methyl-15-phenyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione (PubChem CID 155814510) has the molecular formula C20H12N4O2 and a molecular weight of 340.34 g/mol. Its IUPAC name is 13-methyl-15-phenyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione.

Molecular Properties

Compound Name13-methyl-15-phenyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione
PubChem CID155814510
Molecular FormulaC20H12N4O2
Molecular Weight340.34 g/mol
Exact Mass340.10
IUPAC Name13-methyl-15-phenyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione
SMILESCc1nn(-c2ccccc2)c2nc3c(nc12)C(=O)C(=O)c1ccccc1-3
InChIInChI=1S/C20H12N4O2/c1-11-15-20(24(23-11)12-7-3-2-4-8-12)22-16-13-9-5-6-10-14(13)18(25)19(26)17(16)21-15/h2-10H,1H3
InChIKeyPWRTZDGZLAAVCL-UHFFFAOYSA-N
XLogP3.17
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 13-methyl-15-phenyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-15-phenyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione?
The IUPAC name of 13-methyl-15-phenyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione (CID 155814510) is 13-methyl-15-phenyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione.
What is the SMILES notation for 13-methyl-15-phenyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione?
The canonical SMILES for 13-methyl-15-phenyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione is Cc1nn(-c2ccccc2)c2nc3c(nc12)C(=O)C(=O)c1ccccc1-3.
What is the InChIKey of 13-methyl-15-phenyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione?
The InChIKey is PWRTZDGZLAAVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O2/c1-11-15-20(24(23-11)12-7-3-2-4-8-12)22-16-13-9-5-6-10-14(13)18(25)19(26)17(16)21-15/h2-10H,1H3.
What are the key properties of 13-methyl-15-phenyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione?
13-methyl-15-phenyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione has a molecular weight of 340.34 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-15-phenyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione is sourced from PubChem (CID 155814510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).