(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'-imidazolidine]-2',4'-dione

C20H24FN3O4 — CID 90228096

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'-imidazolidine]-2',4'-dione
SMILESO=C1NC(=O)[C@@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CCF)C2)N1
InChIInChI=1S/C20H24FN3O4/c21-6-8-24-7-5-18-11-19(16(26)22-17(27)23-19)3-4-20(18,28)15(24)9-12-1-2-13(25)10-14(12)18/h1-2,10,15,25,28H,3-9,11H2,(H2,22,23,26,27)/t15-,18-,19+,20-/m1/s1
InChIKeyHIIVVZDAAGNTKW-GEALJGNFSA-N
MW389.43 g/mol
LogP0.72
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'-imidazolidine]-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'-imidazolidine]-2',4'-dione (PubChem CID 90228096) has the molecular formula C20H24FN3O4 and a molecular weight of 389.43 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'-imidazolidine]-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'-imidazolidine]-2',4'-dione
PubChem CID90228096
Molecular FormulaC20H24FN3O4
Molecular Weight389.43 g/mol
Exact Mass389.18
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'-imidazolidine]-2',4'-dione
SMILESO=C1NC(=O)[C@@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CCF)C2)N1
InChIInChI=1S/C20H24FN3O4/c21-6-8-24-7-5-18-11-19(16(26)22-17(27)23-19)3-4-20(18,28)15(24)9-12-1-2-13(25)10-14(12)18/h1-2,10,15,25,28H,3-9,11H2,(H2,22,23,26,27)/t15-,18-,19+,20-/m1/s1
InChIKeyHIIVVZDAAGNTKW-GEALJGNFSA-N
XLogP0.72
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', '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'-imidazolidine]-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'-imidazolidine]-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'-imidazolidine]-2',4'-dione (CID 90228096) 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'-imidazolidine]-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'-imidazolidine]-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'-imidazolidine]-2',4'-dione is O=C1NC(=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'-imidazolidine]-2',4'-dione?
The InChIKey is HIIVVZDAAGNTKW-GEALJGNFSA-N. The full InChI is InChI=1S/C20H24FN3O4/c21-6-8-24-7-5-18-11-19(16(26)22-17(27)23-19)3-4-20(18,28)15(24)9-12-1-2-13(25)10-14(12)18/h1-2,10,15,25,28H,3-9,11H2,(H2,22,23,26,27)/t15-,18-,19+,20-/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'-imidazolidine]-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'-imidazolidine]-2',4'-dione has a molecular weight of 389.43 g/mol, XLogP of 0.72, 2 rotatable bonds, 4 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'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 90228096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).