3-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)phenol

C22H17NO — CID 1235256

IUPAC3-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)phenol
SMILESOc1cccc(-c2nc3ccc4ccccc4c3c3c2CCC3)c1
InChIInChI=1S/C22H17NO/c24-16-7-3-6-15(13-16)22-19-10-4-9-18(19)21-17-8-2-1-5-14(17)11-12-20(21)23-22/h1-3,5-8,11-13,24H,4,9-10H2
InChIKeyXVUVVFWKJOVPBV-UHFFFAOYSA-N
MW311.38 g/mol
LogP5.25
Rot. Bonds1

About 3-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)phenol

3-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)phenol (PubChem CID 1235256) has the molecular formula C22H17NO and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)phenol.

Molecular Properties

Compound Name3-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)phenol
PubChem CID1235256
Molecular FormulaC22H17NO
Molecular Weight311.38 g/mol
Exact Mass311.13
IUPAC Name3-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)phenol
SMILESOc1cccc(-c2nc3ccc4ccccc4c3c3c2CCC3)c1
InChIInChI=1S/C22H17NO/c24-16-7-3-6-15(13-16)22-19-10-4-9-18(19)21-17-8-2-1-5-14(17)11-12-20(21)23-22/h1-3,5-8,11-13,24H,4,9-10H2
InChIKeyXVUVVFWKJOVPBV-UHFFFAOYSA-N
XLogP5.25
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.38
LogP ≤ 55.25
H-Bond Donors ≤ 51
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 3-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)phenol?
The IUPAC name of 3-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)phenol (CID 1235256) is 3-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)phenol.
What is the SMILES notation for 3-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)phenol?
The canonical SMILES for 3-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)phenol is Oc1cccc(-c2nc3ccc4ccccc4c3c3c2CCC3)c1.
What is the InChIKey of 3-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)phenol?
The InChIKey is XVUVVFWKJOVPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO/c24-16-7-3-6-15(13-16)22-19-10-4-9-18(19)21-17-8-2-1-5-14(17)11-12-20(21)23-22/h1-3,5-8,11-13,24H,4,9-10H2.
What are the key properties of 3-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)phenol?
3-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)phenol has a molecular weight of 311.38 g/mol, XLogP of 5.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)phenol is sourced from PubChem (CID 1235256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).