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

C21H20FN7O6 — CID 162648383

About (4'R,6'S,7'S)-17'-fluoro-13'-(5-methoxy-1,2,4-triazol-1-yl)-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)-17'-fluoro-13'-(5-methoxy-1,2,4-triazol-1-yl)-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 162648383) has the molecular formula C21H20FN7O6 and a molecular weight of 485.43 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-13'-(5-methoxy-1,2,4-triazol-1-yl)-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)-17'-fluoro-13'-(5-methoxy-1,2,4-triazol-1-yl)-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: 162648383
• Molecular Formula: C21H20FN7O6
• Molecular Weight: 485.43 g/mol
• Exact Mass: 485.15
• IUPAC Name: (4'R,6'S,7'S)-17'-fluoro-13'-(5-methoxy-1,2,4-triazol-1-yl)-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: COc1ncnn1-c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
• InChI: InChI=1S/C21H20FN7O6/c1-8-6-28-13-10(5-21(15(28)9(2)34-8)17(30)25-19(32)26-18(21)31)4-11-14(12(13)22)35-27-16(11)29-20(33-3)23-7-24-29/h4,7-9,15H,5-6H2,1-3H3,(H2,25,26,30,31,32)/t8-,9+,15-/m1/s1
• InChIKey: ZCWZQALTDHLFJM-CEFVDNRUSA-N
• XLogP: 0.45
• TPSA: 153.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.43
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	2
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)-17'-fluoro-13'-(5-methoxy-1,2,4-triazol-1-yl)-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)-17'-fluoro-13'-(5-methoxy-1,2,4-triazol-1-yl)-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 162648383) is (4'R,6'S,7'S)-17'-fluoro-13'-(5-methoxy-1,2,4-triazol-1-yl)-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)-17'-fluoro-13'-(5-methoxy-1,2,4-triazol-1-yl)-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)-17'-fluoro-13'-(5-methoxy-1,2,4-triazol-1-yl)-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 COc1ncnn1-c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31.

What is the InChIKey of (4'R,6'S,7'S)-17'-fluoro-13'-(5-methoxy-1,2,4-triazol-1-yl)-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 ZCWZQALTDHLFJM-CEFVDNRUSA-N. The full InChI is InChI=1S/C21H20FN7O6/c1-8-6-28-13-10(5-21(15(28)9(2)34-8)17(30)25-19(32)26-18(21)31)4-11-14(12(13)22)35-27-16(11)29-20(33-3)23-7-24-29/h4,7-9,15H,5-6H2,1-3H3,(H2,25,26,30,31,32)/t8-,9+,15-/m1/s1.

What are the key properties of (4'R,6'S,7'S)-17'-fluoro-13'-(5-methoxy-1,2,4-triazol-1-yl)-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)-17'-fluoro-13'-(5-methoxy-1,2,4-triazol-1-yl)-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 485.43 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4'R,6'S,7'S)-17'-fluoro-13'-(5-methoxy-1,2,4-triazol-1-yl)-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 162648383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).