(1S,9S,10S)-5-(4-fluoroanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

C22H25FN2O — CID 50914350

IUPAC(1S,9S,10S)-5-(4-fluoroanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESOc1cc2c(cc1Nc1ccc(F)cc1)C[C@@H]1NCC[C@]23CCCC[C@H]13
InChIInChI=1S/C22H25FN2O/c23-15-4-6-16(7-5-15)25-20-12-14-11-19-17-3-1-2-8-22(17,9-10-24-19)18(14)13-21(20)26/h4-7,12-13,17,19,24-26H,1-3,8-11H2/t17-,19+,22+/m1/s1
InChIKeyIQKQQHOKVJREIQ-LZNRXBQRSA-N
MW352.45 g/mol
LogP4.62
Rot. Bonds2

About (1S,9S,10S)-5-(4-fluoroanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

(1S,9S,10S)-5-(4-fluoroanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (PubChem CID 50914350) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is (1S,9S,10S)-5-(4-fluoroanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.

Molecular Properties

Compound Name(1S,9S,10S)-5-(4-fluoroanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
PubChem CID50914350
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name(1S,9S,10S)-5-(4-fluoroanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESOc1cc2c(cc1Nc1ccc(F)cc1)C[C@@H]1NCC[C@]23CCCC[C@H]13
InChIInChI=1S/C22H25FN2O/c23-15-4-6-16(7-5-15)25-20-12-14-11-19-17-3-1-2-8-22(17,9-10-24-19)18(14)13-21(20)26/h4-7,12-13,17,19,24-26H,1-3,8-11H2/t17-,19+,22+/m1/s1
InChIKeyIQKQQHOKVJREIQ-LZNRXBQRSA-N
XLogP4.62
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S)-5-(4-fluoroanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The IUPAC name of (1S,9S,10S)-5-(4-fluoroanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (CID 50914350) is (1S,9S,10S)-5-(4-fluoroanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.
What is the SMILES notation for (1S,9S,10S)-5-(4-fluoroanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The canonical SMILES for (1S,9S,10S)-5-(4-fluoroanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is Oc1cc2c(cc1Nc1ccc(F)cc1)C[C@@H]1NCC[C@]23CCCC[C@H]13.
What is the InChIKey of (1S,9S,10S)-5-(4-fluoroanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The InChIKey is IQKQQHOKVJREIQ-LZNRXBQRSA-N. The full InChI is InChI=1S/C22H25FN2O/c23-15-4-6-16(7-5-15)25-20-12-14-11-19-17-3-1-2-8-22(17,9-10-24-19)18(14)13-21(20)26/h4-7,12-13,17,19,24-26H,1-3,8-11H2/t17-,19+,22+/m1/s1.
What are the key properties of (1S,9S,10S)-5-(4-fluoroanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
(1S,9S,10S)-5-(4-fluoroanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol has a molecular weight of 352.45 g/mol, XLogP of 4.62, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S)-5-(4-fluoroanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is sourced from PubChem (CID 50914350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).