6-methoxy-2,8,12,13-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one

C14H10N4O2 — CID 155936500

IUPAC6-methoxy-2,8,12,13-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one
SMILESCOc1ccc2nc3ccc4cn[nH]c4c3c(=O)n2c1
InChIInChI=1S/C14H10N4O2/c1-20-9-3-5-11-16-10-4-2-8-6-15-17-13(8)12(10)14(19)18(11)7-9/h2-7H,1H3,(H,15,17)
InChIKeyGJEOPHHNVONBOW-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.73
Rot. Bonds1

About 6-methoxy-2,8,12,13-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one

6-methoxy-2,8,12,13-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one (PubChem CID 155936500) has the molecular formula C14H10N4O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 6-methoxy-2,8,12,13-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one.

Molecular Properties

Compound Name6-methoxy-2,8,12,13-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one
PubChem CID155936500
Molecular FormulaC14H10N4O2
Molecular Weight266.26 g/mol
Exact Mass266.08
IUPAC Name6-methoxy-2,8,12,13-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one
SMILESCOc1ccc2nc3ccc4cn[nH]c4c3c(=O)n2c1
InChIInChI=1S/C14H10N4O2/c1-20-9-3-5-11-16-10-4-2-8-6-15-17-13(8)12(10)14(19)18(11)7-9/h2-7H,1H3,(H,15,17)
InChIKeyGJEOPHHNVONBOW-UHFFFAOYSA-N
XLogP1.73
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-methoxy-2,8,12,13-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,8,12,13-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one?
The IUPAC name of 6-methoxy-2,8,12,13-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one (CID 155936500) is 6-methoxy-2,8,12,13-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one.
What is the SMILES notation for 6-methoxy-2,8,12,13-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one?
The canonical SMILES for 6-methoxy-2,8,12,13-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one is COc1ccc2nc3ccc4cn[nH]c4c3c(=O)n2c1.
What is the InChIKey of 6-methoxy-2,8,12,13-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one?
The InChIKey is GJEOPHHNVONBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2/c1-20-9-3-5-11-16-10-4-2-8-6-15-17-13(8)12(10)14(19)18(11)7-9/h2-7H,1H3,(H,15,17).
What are the key properties of 6-methoxy-2,8,12,13-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one?
6-methoxy-2,8,12,13-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one has a molecular weight of 266.26 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2,8,12,13-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,11(15),13,16-heptaen-9-one is sourced from PubChem (CID 155936500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).