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

C22H25FN2O2 — CID 50913028

IUPAC(1S,9S,10S)-5-(5-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESOc1ccc(F)cc1Nc1cc2c(cc1O)[C@]13CCCC[C@@H]1[C@H](C2)NCC3
InChIInChI=1S/C22H25FN2O2/c23-14-4-5-20(26)19(11-14)25-18-10-13-9-17-15-3-1-2-6-22(15,7-8-24-17)16(13)12-21(18)27/h4-5,10-12,15,17,24-27H,1-3,6-9H2/t15-,17+,22+/m1/s1
InChIKeyAZMGQIJXLACKFO-ZWWNWMABSA-N
MW368.45 g/mol
LogP4.33
Rot. Bonds2

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

(1S,9S,10S)-5-(5-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (PubChem CID 50913028) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is (1S,9S,10S)-5-(5-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-(5-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
PubChem CID50913028
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name(1S,9S,10S)-5-(5-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
SMILESOc1ccc(F)cc1Nc1cc2c(cc1O)[C@]13CCCC[C@@H]1[C@H](C2)NCC3
InChIInChI=1S/C22H25FN2O2/c23-14-4-5-20(26)19(11-14)25-18-10-13-9-17-15-3-1-2-6-22(15,7-8-24-17)16(13)12-21(18)27/h4-5,10-12,15,17,24-27H,1-3,6-9H2/t15-,17+,22+/m1/s1
InChIKeyAZMGQIJXLACKFO-ZWWNWMABSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S)-5-(5-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-(5-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol (CID 50913028) is (1S,9S,10S)-5-(5-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-(5-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-(5-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is Oc1ccc(F)cc1Nc1cc2c(cc1O)[C@]13CCCC[C@@H]1[C@H](C2)NCC3.
What is the InChIKey of (1S,9S,10S)-5-(5-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
The InChIKey is AZMGQIJXLACKFO-ZWWNWMABSA-N. The full InChI is InChI=1S/C22H25FN2O2/c23-14-4-5-20(26)19(11-14)25-18-10-13-9-17-15-3-1-2-6-22(15,7-8-24-17)16(13)12-21(18)27/h4-5,10-12,15,17,24-27H,1-3,6-9H2/t15-,17+,22+/m1/s1.
What are the key properties of (1S,9S,10S)-5-(5-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol?
(1S,9S,10S)-5-(5-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-(5-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol is sourced from PubChem (CID 50913028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).