4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl)phenol

C22H19NO — CID 2881805

IUPAC4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl)phenol
SMILESOc1ccc(C2Nc3ccc4ccccc4c3C3C=CCC32)cc1
InChIInChI=1S/C22H19NO/c24-16-11-8-15(9-12-16)22-19-7-3-6-18(19)21-17-5-2-1-4-14(17)10-13-20(21)23-22/h1-6,8-13,18-19,22-24H,7H2
InChIKeyFKDPHIMUUUUBNE-UHFFFAOYSA-N
MW313.40 g/mol
LogP5.37
Rot. Bonds1

About 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl)phenol

4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl)phenol (PubChem CID 2881805) has the molecular formula C22H19NO and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl)phenol.

Molecular Properties

Compound Name4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl)phenol
PubChem CID2881805
Molecular FormulaC22H19NO
Molecular Weight313.40 g/mol
Exact Mass313.15
IUPAC Name4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl)phenol
SMILESOc1ccc(C2Nc3ccc4ccccc4c3C3C=CCC32)cc1
InChIInChI=1S/C22H19NO/c24-16-11-8-15(9-12-16)22-19-7-3-6-18(19)21-17-5-2-1-4-14(17)10-13-20(21)23-22/h1-6,8-13,18-19,22-24H,7H2
InChIKeyFKDPHIMUUUUBNE-UHFFFAOYSA-N
XLogP5.37
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.40
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-Dihydro-1H-perimidin-2-yl)-phenol
CID 256659
1-(2,3-dihydro-1H-perimidin-2-yl)naphthalen-2-ol
CID 668468
Mls002667152
CID 240953
5-(diethylamino)-2-(2,3-dihydro-1H-perimidin-2-yl)phenol
CID 660794
4-[[[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol
CID 57412945
4-[[[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol
CID 57413037
1-Cyclohexyl-2-phenyl-1,2,3,4-tetrahydro-isoquinolin-6-ol
CID 10447944
1,2-Diphenyl-1,2,3,4-tetrahydro-isoquinolin-6-ol
CID 18172400
1-Benzyl-2-phenyl-1,2,3,4-tetrahydro-isoquinolin-6-ol
CID 18172466
2,6-ditert-butyl-4-(2,3-dihydro-1H-perimidin-2-yl)phenol
CID 2864280
1-Cyclohexylmethyl-2-phenyl-1,2,3,4-tetrahydro-isoquinolin-6-ol
CID 44325467
7-Anilino-5,6,7,8-tetrahydronaphthalen-2-ol;hydrobromide
CID 23635733

Frequently Asked Questions

What is the IUPAC name of 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl)phenol?
The IUPAC name of 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl)phenol (CID 2881805) is 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl)phenol.
What is the SMILES notation for 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl)phenol?
The canonical SMILES for 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl)phenol is Oc1ccc(C2Nc3ccc4ccccc4c3C3C=CCC32)cc1.
What is the InChIKey of 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl)phenol?
The InChIKey is FKDPHIMUUUUBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO/c24-16-11-8-15(9-12-16)22-19-7-3-6-18(19)21-17-5-2-1-4-14(17)10-13-20(21)23-22/h1-6,8-13,18-19,22-24H,7H2.
What are the key properties of 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl)phenol?
4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaen-12-yl)phenol has a molecular weight of 313.40 g/mol, XLogP of 5.37, 1 rotatable bonds, 2 hydrogen bond donors, and 2 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),2,4,6,8,15-hexaen-12-yl)phenol is sourced from PubChem (CID 2881805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).