10-methoxy-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

C16H12N2O — CID 140949513

IUPAC10-methoxy-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
SMILESCOc1ccc2c(c1)c1ncccc1n1cccc21
InChIInChI=1S/C16H12N2O/c1-19-11-6-7-12-13(10-11)16-15(4-2-8-17-16)18-9-3-5-14(12)18/h2-10H,1H3
InChIKeyZZTXVYFTRKKGQJ-UHFFFAOYSA-N
MW248.29 g/mol
LogP3.65
Rot. Bonds1

About 10-methoxy-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

10-methoxy-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 140949513) has the molecular formula C16H12N2O and a molecular weight of 248.29 g/mol. Its IUPAC name is 10-methoxy-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

Compound Name10-methoxy-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
PubChem CID140949513
Molecular FormulaC16H12N2O
Molecular Weight248.29 g/mol
Exact Mass248.09
IUPAC Name10-methoxy-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
SMILESCOc1ccc2c(c1)c1ncccc1n1cccc21
InChIInChI=1S/C16H12N2O/c1-19-11-6-7-12-13(10-11)16-15(4-2-8-17-16)18-9-3-5-14(12)18/h2-10H,1H3
InChIKeyZZTXVYFTRKKGQJ-UHFFFAOYSA-N
XLogP3.65
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
The IUPAC name of 10-methoxy-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 140949513) is 10-methoxy-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.
What is the SMILES notation for 10-methoxy-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
The canonical SMILES for 10-methoxy-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is COc1ccc2c(c1)c1ncccc1n1cccc21.
What is the InChIKey of 10-methoxy-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
The InChIKey is ZZTXVYFTRKKGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O/c1-19-11-6-7-12-13(10-11)16-15(4-2-8-17-16)18-9-3-5-14(12)18/h2-10H,1H3.
What are the key properties of 10-methoxy-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?
10-methoxy-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene has a molecular weight of 248.29 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-2,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 140949513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).