(1S,9S,10S)-5-(3-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

C22H25FN2O2 — CID 50913026

IUPAC(1S,9S,10S)-5-(3-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESOc1cc2c(cc1Nc1cccc(F)c1O)C[C@@H]1NCC[C@]23CCCC[C@H]13
InChIInChI=1S/C22H25FN2O2/c23-16-5-3-6-17(21(16)27)25-19-11-13-10-18-14-4-1-2-7-22(14,8-9-24-18)15(13)12-20(19)26/h3,5-6,11-12,14,18,24-27H,1-2,4,7-10H2/t14-,18+,22+/m1/s1
InChIKeyAXTZILIDFMOCJH-GHNFSYLKSA-N
MW368.45 g/mol
LogP4.33
Rot. Bonds2

About (1S,9S,10S)-5-(3-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol

(1S,9S,10S)-5-(3-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (PubChem CID 50913026) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is (1S,9S,10S)-5-(3-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol.

Molecular Properties

Compound Name(1S,9S,10S)-5-(3-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
PubChem CID50913026
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name(1S,9S,10S)-5-(3-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESOc1cc2c(cc1Nc1cccc(F)c1O)C[C@@H]1NCC[C@]23CCCC[C@H]13
InChIInChI=1S/C22H25FN2O2/c23-16-5-3-6-17(21(16)27)25-19-11-13-10-18-14-4-1-2-7-22(14,8-9-24-18)15(13)12-20(19)26/h3,5-6,11-12,14,18,24-27H,1-2,4,7-10H2/t14-,18+,22+/m1/s1
InChIKeyAXTZILIDFMOCJH-GHNFSYLKSA-N
XLogP4.33
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(3-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The IUPAC name of (1S,9S,10S)-5-(3-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (CID 50913026) is (1S,9S,10S)-5-(3-fluoro-2-hydroxyanilino)-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-(3-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The canonical SMILES for (1S,9S,10S)-5-(3-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is Oc1cc2c(cc1Nc1cccc(F)c1O)C[C@@H]1NCC[C@]23CCCC[C@H]13.
What is the InChIKey of (1S,9S,10S)-5-(3-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The InChIKey is AXTZILIDFMOCJH-GHNFSYLKSA-N. The full InChI is InChI=1S/C22H25FN2O2/c23-16-5-3-6-17(21(16)27)25-19-11-13-10-18-14-4-1-2-7-22(14,8-9-24-18)15(13)12-20(19)26/h3,5-6,11-12,14,18,24-27H,1-2,4,7-10H2/t14-,18+,22+/m1/s1.
What are the key properties of (1S,9S,10S)-5-(3-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
(1S,9S,10S)-5-(3-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol has a molecular weight of 368.45 g/mol, XLogP of 4.33, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S)-5-(3-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is sourced from PubChem (CID 50913026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).