14-methoxy-8-phenyl-3,9,10,18-tetrazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),4,6,8,12(17),13,15-heptaen-11-one

C21H16N4O2 — CID 132966245

IUPAC14-methoxy-8-phenyl-3,9,10,18-tetrazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),4,6,8,12(17),13,15-heptaen-11-one
SMILESCOc1ccc2nc3n(c(=O)c2c1)N=C(c1ccccc1)c1cccn1C3
InChIInChI=1S/C21H16N4O2/c1-27-15-9-10-17-16(12-15)21(26)25-19(22-17)13-24-11-5-8-18(24)20(23-25)14-6-3-2-4-7-14/h2-12H,13H2,1H3
InChIKeyZQWJIQCTRIPHHD-UHFFFAOYSA-N
MW356.39 g/mol
LogP2.87
Rot. Bonds2

About 14-methoxy-8-phenyl-3,9,10,18-tetrazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),4,6,8,12(17),13,15-heptaen-11-one

14-methoxy-8-phenyl-3,9,10,18-tetrazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),4,6,8,12(17),13,15-heptaen-11-one (PubChem CID 132966245) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 14-methoxy-8-phenyl-3,9,10,18-tetrazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),4,6,8,12(17),13,15-heptaen-11-one.

Molecular Properties

Compound Name14-methoxy-8-phenyl-3,9,10,18-tetrazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),4,6,8,12(17),13,15-heptaen-11-one
PubChem CID132966245
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Name14-methoxy-8-phenyl-3,9,10,18-tetrazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),4,6,8,12(17),13,15-heptaen-11-one
SMILESCOc1ccc2nc3n(c(=O)c2c1)N=C(c1ccccc1)c1cccn1C3
InChIInChI=1S/C21H16N4O2/c1-27-15-9-10-17-16(12-15)21(26)25-19(22-17)13-24-11-5-8-18(24)20(23-25)14-6-3-2-4-7-14/h2-12H,13H2,1H3
InChIKeyZQWJIQCTRIPHHD-UHFFFAOYSA-N
XLogP2.87
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}

Analyze 14-methoxy-8-phenyl-3,9,10,18-tetrazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),4,6,8,12(17),13,15-heptaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-methoxy-8-phenyl-3,9,10,18-tetrazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),4,6,8,12(17),13,15-heptaen-11-one?
The IUPAC name of 14-methoxy-8-phenyl-3,9,10,18-tetrazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),4,6,8,12(17),13,15-heptaen-11-one (CID 132966245) is 14-methoxy-8-phenyl-3,9,10,18-tetrazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),4,6,8,12(17),13,15-heptaen-11-one.
What is the SMILES notation for 14-methoxy-8-phenyl-3,9,10,18-tetrazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),4,6,8,12(17),13,15-heptaen-11-one?
The canonical SMILES for 14-methoxy-8-phenyl-3,9,10,18-tetrazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),4,6,8,12(17),13,15-heptaen-11-one is COc1ccc2nc3n(c(=O)c2c1)N=C(c1ccccc1)c1cccn1C3.
What is the InChIKey of 14-methoxy-8-phenyl-3,9,10,18-tetrazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),4,6,8,12(17),13,15-heptaen-11-one?
The InChIKey is ZQWJIQCTRIPHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-27-15-9-10-17-16(12-15)21(26)25-19(22-17)13-24-11-5-8-18(24)20(23-25)14-6-3-2-4-7-14/h2-12H,13H2,1H3.
What are the key properties of 14-methoxy-8-phenyl-3,9,10,18-tetrazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),4,6,8,12(17),13,15-heptaen-11-one?
14-methoxy-8-phenyl-3,9,10,18-tetrazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),4,6,8,12(17),13,15-heptaen-11-one has a molecular weight of 356.39 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methoxy-8-phenyl-3,9,10,18-tetrazatetracyclo[8.8.0.03,7.012,17]octadeca-1(18),4,6,8,12(17),13,15-heptaen-11-one is sourced from PubChem (CID 132966245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).