(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(3-methyl-1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione

C21H20FN7O5 — CID 67434007

IUPAC(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(3-methyl-1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
SMILESCc1ncn(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1
InChIInChI=1S/C21H20FN7O5/c1-8-6-28-14-11(4-12-15(13(14)22)34-27-17(12)29-7-23-10(3)26-29)5-21(16(28)9(2)33-8)18(30)24-20(32)25-19(21)31/h4,7-9,16H,5-6H2,1-3H3,(H2,24,25,30,31,32)/t8-,9+,16-/m1/s1
InChIKeyLBAXPLDFBIGOOF-YNEJBJPTSA-N
MW469.43 g/mol
LogP0.75
Rot. Bonds1

About (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(3-methyl-1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione

(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(3-methyl-1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione (PubChem CID 67434007) has the molecular formula C21H20FN7O5 and a molecular weight of 469.43 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(3-methyl-1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione.

Molecular Properties

Compound Name(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(3-methyl-1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
PubChem CID67434007
Molecular FormulaC21H20FN7O5
Molecular Weight469.43 g/mol
Exact Mass469.15
IUPAC Name(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(3-methyl-1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
SMILESCc1ncn(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1
InChIInChI=1S/C21H20FN7O5/c1-8-6-28-14-11(4-12-15(13(14)22)34-27-17(12)29-7-23-10(3)26-29)5-21(16(28)9(2)33-8)18(30)24-20(32)25-19(21)31/h4,7-9,16H,5-6H2,1-3H3,(H2,24,25,30,31,32)/t8-,9+,16-/m1/s1
InChIKeyLBAXPLDFBIGOOF-YNEJBJPTSA-N
XLogP0.75
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(3-methyl-1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(3-methyl-1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
The IUPAC name of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(3-methyl-1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione (CID 67434007) is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(3-methyl-1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione.
What is the SMILES notation for (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(3-methyl-1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
The canonical SMILES for (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(3-methyl-1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione is Cc1ncn(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1.
What is the InChIKey of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(3-methyl-1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
The InChIKey is LBAXPLDFBIGOOF-YNEJBJPTSA-N. The full InChI is InChI=1S/C21H20FN7O5/c1-8-6-28-14-11(4-12-15(13(14)22)34-27-17(12)29-7-23-10(3)26-29)5-21(16(28)9(2)33-8)18(30)24-20(32)25-19(21)31/h4,7-9,16H,5-6H2,1-3H3,(H2,24,25,30,31,32)/t8-,9+,16-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(3-methyl-1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(3-methyl-1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione has a molecular weight of 469.43 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(3-methyl-1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione is sourced from PubChem (CID 67434007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).