14-methyl-2-phenyl-2,4,6,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),3,8,11,13,15,17-heptaene-5,7-dione

C21H14N4O2 — CID 56726645

IUPAC14-methyl-2-phenyl-2,4,6,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),3,8,11,13,15,17-heptaene-5,7-dione
SMILESCc1ccc2nc3c(cc4c(=O)[nH]c(=O)nc-4n3-c3ccccc3)cc2c1
InChIInChI=1S/C21H14N4O2/c1-12-7-8-17-13(9-12)10-14-11-16-19(23-21(27)24-20(16)26)25(18(14)22-17)15-5-3-2-4-6-15/h2-11H,1H3,(H,24,26,27)
InChIKeyVXWVXIGWFKLHAT-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.04
Rot. Bonds1

About 14-methyl-2-phenyl-2,4,6,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),3,8,11,13,15,17-heptaene-5,7-dione

14-methyl-2-phenyl-2,4,6,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),3,8,11,13,15,17-heptaene-5,7-dione (PubChem CID 56726645) has the molecular formula C21H14N4O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 14-methyl-2-phenyl-2,4,6,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),3,8,11,13,15,17-heptaene-5,7-dione.

Molecular Properties

Compound Name14-methyl-2-phenyl-2,4,6,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),3,8,11,13,15,17-heptaene-5,7-dione
PubChem CID56726645
Molecular FormulaC21H14N4O2
Molecular Weight354.37 g/mol
Exact Mass354.11
IUPAC Name14-methyl-2-phenyl-2,4,6,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),3,8,11,13,15,17-heptaene-5,7-dione
SMILESCc1ccc2nc3c(cc4c(=O)[nH]c(=O)nc-4n3-c3ccccc3)cc2c1
InChIInChI=1S/C21H14N4O2/c1-12-7-8-17-13(9-12)10-14-11-16-19(23-21(27)24-20(16)26)25(18(14)22-17)15-5-3-2-4-6-15/h2-11H,1H3,(H,24,26,27)
InChIKeyVXWVXIGWFKLHAT-UHFFFAOYSA-N
XLogP3.04
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 14-methyl-2-phenyl-2,4,6,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),3,8,11,13,15,17-heptaene-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-methyl-2-phenyl-2,4,6,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),3,8,11,13,15,17-heptaene-5,7-dione?
The IUPAC name of 14-methyl-2-phenyl-2,4,6,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),3,8,11,13,15,17-heptaene-5,7-dione (CID 56726645) is 14-methyl-2-phenyl-2,4,6,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),3,8,11,13,15,17-heptaene-5,7-dione.
What is the SMILES notation for 14-methyl-2-phenyl-2,4,6,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),3,8,11,13,15,17-heptaene-5,7-dione?
The canonical SMILES for 14-methyl-2-phenyl-2,4,6,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),3,8,11,13,15,17-heptaene-5,7-dione is Cc1ccc2nc3c(cc4c(=O)[nH]c(=O)nc-4n3-c3ccccc3)cc2c1.
What is the InChIKey of 14-methyl-2-phenyl-2,4,6,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),3,8,11,13,15,17-heptaene-5,7-dione?
The InChIKey is VXWVXIGWFKLHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O2/c1-12-7-8-17-13(9-12)10-14-11-16-19(23-21(27)24-20(16)26)25(18(14)22-17)15-5-3-2-4-6-15/h2-11H,1H3,(H,24,26,27).
What are the key properties of 14-methyl-2-phenyl-2,4,6,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),3,8,11,13,15,17-heptaene-5,7-dione?
14-methyl-2-phenyl-2,4,6,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),3,8,11,13,15,17-heptaene-5,7-dione has a molecular weight of 354.37 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-2-phenyl-2,4,6,18-tetrazatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),3,8,11,13,15,17-heptaene-5,7-dione is sourced from PubChem (CID 56726645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).