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

C23H19NO — CID 1380422

IUPAC12-(4-methoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene
SMILESCOc1ccc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc1
InChIInChI=1S/C23H19NO/c1-25-17-12-9-16(10-13-17)23-20-8-4-7-19(20)22-18-6-3-2-5-15(18)11-14-21(22)24-23/h2-3,5-6,9-14H,4,7-8H2,1H3
InChIKeyIKDXEPTZBJSZTO-UHFFFAOYSA-N
MW325.41 g/mol
LogP5.55
Rot. Bonds2

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

12-(4-methoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene (PubChem CID 1380422) has the molecular formula C23H19NO and a molecular weight of 325.41 g/mol. Its IUPAC name is 12-(4-methoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene.

Molecular Properties

Compound Name12-(4-methoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene
PubChem CID1380422
Molecular FormulaC23H19NO
Molecular Weight325.41 g/mol
Exact Mass325.15
IUPAC Name12-(4-methoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene
SMILESCOc1ccc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc1
InChIInChI=1S/C23H19NO/c1-25-17-12-9-16(10-13-17)23-20-8-4-7-19(20)22-18-6-3-2-5-15(18)11-14-21(22)24-23/h2-3,5-6,9-14H,4,7-8H2,1H3
InChIKeyIKDXEPTZBJSZTO-UHFFFAOYSA-N
XLogP5.55
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.41
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 12-(4-methoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene?
The IUPAC name of 12-(4-methoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene (CID 1380422) is 12-(4-methoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene.
What is the SMILES notation for 12-(4-methoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene?
The canonical SMILES for 12-(4-methoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene is COc1ccc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc1.
What is the InChIKey of 12-(4-methoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene?
The InChIKey is IKDXEPTZBJSZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO/c1-25-17-12-9-16(10-13-17)23-20-8-4-7-19(20)22-18-6-3-2-5-15(18)11-14-21(22)24-23/h2-3,5-6,9-14H,4,7-8H2,1H3.
What are the key properties of 12-(4-methoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene?
12-(4-methoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene has a molecular weight of 325.41 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene is sourced from PubChem (CID 1380422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).