(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione

C21H23F3N2O4 — CID 90246388

IUPAC(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione
SMILESO=C1CC(=O)[C@@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC(F)(F)F)C2)N1
InChIInChI=1S/C21H23F3N2O4/c22-21(23,24)11-26-6-5-18-10-19(16(28)9-17(29)25-19)3-4-20(18,30)15(26)7-12-1-2-13(27)8-14(12)18/h1-2,8,15,27,30H,3-7,9-11H2,(H,25,29)/t15-,18-,19+,20-/m1/s1
InChIKeyFFEQMJRYFPOQKK-GEALJGNFSA-N
MW424.42 g/mol
LogP1.57
Rot. Bonds1

About (1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione

(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione (PubChem CID 90246388) has the molecular formula C21H23F3N2O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is (1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione.

Molecular Properties

Compound Name(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione
PubChem CID90246388
Molecular FormulaC21H23F3N2O4
Molecular Weight424.42 g/mol
Exact Mass424.16
IUPAC Name(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione
SMILESO=C1CC(=O)[C@@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC(F)(F)F)C2)N1
InChIInChI=1S/C21H23F3N2O4/c22-21(23,24)11-26-6-5-18-10-19(16(28)9-17(29)25-19)3-4-20(18,30)15(26)7-12-1-2-13(27)8-14(12)18/h1-2,8,15,27,30H,3-7,9-11H2,(H,25,29)/t15-,18-,19+,20-/m1/s1
InChIKeyFFEQMJRYFPOQKK-GEALJGNFSA-N
XLogP1.57
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione?
The IUPAC name of (1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione (CID 90246388) is (1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione.
What is the SMILES notation for (1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione?
The canonical SMILES for (1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione is O=C1CC(=O)[C@@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC(F)(F)F)C2)N1.
What is the InChIKey of (1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione?
The InChIKey is FFEQMJRYFPOQKK-GEALJGNFSA-N. The full InChI is InChI=1S/C21H23F3N2O4/c22-21(23,24)11-26-6-5-18-10-19(16(28)9-17(29)25-19)3-4-20(18,30)15(26)7-12-1-2-13(27)8-14(12)18/h1-2,8,15,27,30H,3-7,9-11H2,(H,25,29)/t15-,18-,19+,20-/m1/s1.
What are the key properties of (1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione?
(1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione has a molecular weight of 424.42 g/mol, XLogP of 1.57, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,13S)-4,10-dihydroxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione is sourced from PubChem (CID 90246388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).