4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2-methoxyphenol

C23H19NO2 — CID 781581

IUPAC4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2-methoxyphenol
SMILESCOc1cc(-c2nc3ccc4ccccc4c3c3c2CCC3)ccc1O
InChIInChI=1S/C23H19NO2/c1-26-21-13-15(10-12-20(21)25)23-18-8-4-7-17(18)22-16-6-3-2-5-14(16)9-11-19(22)24-23/h2-3,5-6,9-13,25H,4,7-8H2,1H3
InChIKeyXXLIIZLXPLCTCD-UHFFFAOYSA-N
MW341.41 g/mol
LogP5.26
Rot. Bonds2

About 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2-methoxyphenol

4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2-methoxyphenol (PubChem CID 781581) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2-methoxyphenol.

Molecular Properties

Compound Name4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2-methoxyphenol
PubChem CID781581
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Name4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2-methoxyphenol
SMILESCOc1cc(-c2nc3ccc4ccccc4c3c3c2CCC3)ccc1O
InChIInChI=1S/C23H19NO2/c1-26-21-13-15(10-12-20(21)25)23-18-8-4-7-17(18)22-16-6-3-2-5-14(16)9-11-19(22)24-23/h2-3,5-6,9-13,25H,4,7-8H2,1H3
InChIKeyXXLIIZLXPLCTCD-UHFFFAOYSA-N
XLogP5.26
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.26
H-Bond Donors ≤ 51
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 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2-methoxyphenol?
The IUPAC name of 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2-methoxyphenol (CID 781581) is 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2-methoxyphenol.
What is the SMILES notation for 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2-methoxyphenol?
The canonical SMILES for 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2-methoxyphenol is COc1cc(-c2nc3ccc4ccccc4c3c3c2CCC3)ccc1O.
What is the InChIKey of 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2-methoxyphenol?
The InChIKey is XXLIIZLXPLCTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2/c1-26-21-13-15(10-12-20(21)25)23-18-8-4-7-17(18)22-16-6-3-2-5-14(16)9-11-19(22)24-23/h2-3,5-6,9-13,25H,4,7-8H2,1H3.
What are the key properties of 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2-methoxyphenol?
4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2-methoxyphenol has a molecular weight of 341.41 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2-methoxyphenol is sourced from PubChem (CID 781581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).