(4'R,6'S,7'S)-13'-(5-amino-1,2,4-triazol-1-yl)-17'-fluoro-4',6'-dimethylspiro[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

C20H19FN8O5 — CID 162653171

About (4'R,6'S,7'S)-13'-(5-amino-1,2,4-triazol-1-yl)-17'-fluoro-4',6'-dimethylspiro[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)-13'-(5-amino-1,2,4-triazol-1-yl)-17'-fluoro-4',6'-dimethylspiro[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 162653171) has the molecular formula C20H19FN8O5 and a molecular weight of 470.42 g/mol. Its IUPAC name is (4'R,6'S,7'S)-13'-(5-amino-1,2,4-triazol-1-yl)-17'-fluoro-4',6'-dimethylspiro[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)-13'-(5-amino-1,2,4-triazol-1-yl)-17'-fluoro-4',6'-dimethylspiro[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: 162653171
• Molecular Formula: C20H19FN8O5
• Molecular Weight: 470.42 g/mol
• Exact Mass: 470.15
• IUPAC Name: (4'R,6'S,7'S)-13'-(5-amino-1,2,4-triazol-1-yl)-17'-fluoro-4',6'-dimethylspiro[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
• SMILES: C[C@@H]1CN2c3c(cc4c(-n5ncnc5N)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
• InChI: InChI=1S/C20H19FN8O5/c1-7-5-28-12-9(3-10-13(11(12)21)34-27-15(10)29-18(22)23-6-24-29)4-20(14(28)8(2)33-7)16(30)25-19(32)26-17(20)31/h3,6-8,14H,4-5H2,1-2H3,(H2,22,23,24)(H2,25,26,30,31,32)/t7-,8+,14-/m1/s1
• InChIKey: BRXGZAIJOPGBQJ-CYVIZDSUSA-N
• XLogP: 0.02
• TPSA: 170.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.42
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-13'-(5-amino-1,2,4-triazol-1-yl)-17'-fluoro-4',6'-dimethylspiro[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)-13'-(5-amino-1,2,4-triazol-1-yl)-17'-fluoro-4',6'-dimethylspiro[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 162653171) is (4'R,6'S,7'S)-13'-(5-amino-1,2,4-triazol-1-yl)-17'-fluoro-4',6'-dimethylspiro[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)-13'-(5-amino-1,2,4-triazol-1-yl)-17'-fluoro-4',6'-dimethylspiro[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)-13'-(5-amino-1,2,4-triazol-1-yl)-17'-fluoro-4',6'-dimethylspiro[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 C[C@@H]1CN2c3c(cc4c(-n5ncnc5N)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.

What is the InChIKey of (4'R,6'S,7'S)-13'-(5-amino-1,2,4-triazol-1-yl)-17'-fluoro-4',6'-dimethylspiro[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 BRXGZAIJOPGBQJ-CYVIZDSUSA-N. The full InChI is InChI=1S/C20H19FN8O5/c1-7-5-28-12-9(3-10-13(11(12)21)34-27-15(10)29-18(22)23-6-24-29)4-20(14(28)8(2)33-7)16(30)25-19(32)26-17(20)31/h3,6-8,14H,4-5H2,1-2H3,(H2,22,23,24)(H2,25,26,30,31,32)/t7-,8+,14-/m1/s1.

What are the key properties of (4'R,6'S,7'S)-13'-(5-amino-1,2,4-triazol-1-yl)-17'-fluoro-4',6'-dimethylspiro[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)-13'-(5-amino-1,2,4-triazol-1-yl)-17'-fluoro-4',6'-dimethylspiro[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 470.42 g/mol, XLogP of 0.02, 1 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4'R,6'S,7'S)-13'-(5-amino-1,2,4-triazol-1-yl)-17'-fluoro-4',6'-dimethylspiro[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 162653171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).