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

C21H25FN2O4 — CID 90246392

IUPAC(1R,9R,10S,13S)-17-(2-fluoroethyl)-4,10-dihydroxyspiro[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(CCN4CCF)C2)N1
InChIInChI=1S/C21H25FN2O4/c22-6-8-24-7-5-19-12-20(17(26)11-18(27)23-20)3-4-21(19,28)16(24)9-13-1-2-14(25)10-15(13)19/h1-2,10,16,25,28H,3-9,11-12H2,(H,23,27)/t16-,19-,20+,21-/m1/s1
InChIKeyYGKDERYLHVWTSB-RZXSNQJFSA-N
MW388.44 g/mol
LogP0.97
Rot. Bonds2

About (1R,9R,10S,13S)-17-(2-fluoroethyl)-4,10-dihydroxyspiro[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)-17-(2-fluoroethyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione (PubChem CID 90246392) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is (1R,9R,10S,13S)-17-(2-fluoroethyl)-4,10-dihydroxyspiro[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)-17-(2-fluoroethyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione
PubChem CID90246392
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name(1R,9R,10S,13S)-17-(2-fluoroethyl)-4,10-dihydroxyspiro[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(CCN4CCF)C2)N1
InChIInChI=1S/C21H25FN2O4/c22-6-8-24-7-5-19-12-20(17(26)11-18(27)23-20)3-4-21(19,28)16(24)9-13-1-2-14(25)10-15(13)19/h1-2,10,16,25,28H,3-9,11-12H2,(H,23,27)/t16-,19-,20+,21-/m1/s1
InChIKeyYGKDERYLHVWTSB-RZXSNQJFSA-N
XLogP0.97
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 50.97
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)-17-(2-fluoroethyl)-4,10-dihydroxyspiro[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)-17-(2-fluoroethyl)-4,10-dihydroxyspiro[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)-17-(2-fluoroethyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione (CID 90246392) is (1R,9R,10S,13S)-17-(2-fluoroethyl)-4,10-dihydroxyspiro[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)-17-(2-fluoroethyl)-4,10-dihydroxyspiro[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)-17-(2-fluoroethyl)-4,10-dihydroxyspiro[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(CCN4CCF)C2)N1.
What is the InChIKey of (1R,9R,10S,13S)-17-(2-fluoroethyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione?
The InChIKey is YGKDERYLHVWTSB-RZXSNQJFSA-N. The full InChI is InChI=1S/C21H25FN2O4/c22-6-8-24-7-5-19-12-20(17(26)11-18(27)23-20)3-4-21(19,28)16(24)9-13-1-2-14(25)10-15(13)19/h1-2,10,16,25,28H,3-9,11-12H2,(H,23,27)/t16-,19-,20+,21-/m1/s1.
What are the key properties of (1R,9R,10S,13S)-17-(2-fluoroethyl)-4,10-dihydroxyspiro[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)-17-(2-fluoroethyl)-4,10-dihydroxyspiro[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 388.44 g/mol, XLogP of 0.97, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,13S)-17-(2-fluoroethyl)-4,10-dihydroxyspiro[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 90246392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).