(4'R,6'S,7'S)-17'-fluoro-13'-(4-methanimidoyl-2-oxo-1,3-oxazolidin-3-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

C22H21FN6O7 — CID 129125272

About (4'R,6'S,7'S)-17'-fluoro-13'-(4-methanimidoyl-2-oxo-1,3-oxazolidin-3-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'-(4-methanimidoyl-2-oxo-1,3-oxazolidin-3-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 129125272) has the molecular formula C22H21FN6O7 and a molecular weight of 500.44 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-13'-(4-methanimidoyl-2-oxo-1,3-oxazolidin-3-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'-(4-methanimidoyl-2-oxo-1,3-oxazolidin-3-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: 129125272
• Molecular Formula: C22H21FN6O7
• Molecular Weight: 500.44 g/mol
• Exact Mass: 500.15
• IUPAC Name: (4'R,6'S,7'S)-17'-fluoro-13'-(4-methanimidoyl-2-oxo-1,3-oxazolidin-3-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: [H]/N=C\C1COC(=O)N1c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
• InChI: InChI=1S/C22H21FN6O7/c1-8-6-28-14-10(4-22(16(28)9(2)35-8)18(30)25-20(32)26-19(22)31)3-12-15(13(14)23)36-27-17(12)29-11(5-24)7-34-21(29)33/h3,5,8-9,11,16,24H,4,6-7H2,1-2H3,(H2,25,26,30,31,32)/b24-5-/t8-,9+,11?,16-/m1/s1
• InChIKey: BDGUBKGYAMDXOP-IKQNLMKUSA-N
• XLogP: 0.83
• TPSA: 167.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.44
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-17'-fluoro-13'-(4-methanimidoyl-2-oxo-1,3-oxazolidin-3-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'-(4-methanimidoyl-2-oxo-1,3-oxazolidin-3-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 129125272) is (4'R,6'S,7'S)-17'-fluoro-13'-(4-methanimidoyl-2-oxo-1,3-oxazolidin-3-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'-(4-methanimidoyl-2-oxo-1,3-oxazolidin-3-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'-(4-methanimidoyl-2-oxo-1,3-oxazolidin-3-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 [H]/N=C\C1COC(=O)N1c1noc2c(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'-(4-methanimidoyl-2-oxo-1,3-oxazolidin-3-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 BDGUBKGYAMDXOP-IKQNLMKUSA-N. The full InChI is InChI=1S/C22H21FN6O7/c1-8-6-28-14-10(4-22(16(28)9(2)35-8)18(30)25-20(32)26-19(22)31)3-12-15(13(14)23)36-27-17(12)29-11(5-24)7-34-21(29)33/h3,5,8-9,11,16,24H,4,6-7H2,1-2H3,(H2,25,26,30,31,32)/b24-5-/t8-,9+,11?,16-/m1/s1.

What are the key properties of (4'R,6'S,7'S)-17'-fluoro-13'-(4-methanimidoyl-2-oxo-1,3-oxazolidin-3-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'-(4-methanimidoyl-2-oxo-1,3-oxazolidin-3-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 500.44 g/mol, XLogP of 0.83, 2 rotatable bonds, 3 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-13'-(4-methanimidoyl-2-oxo-1,3-oxazolidin-3-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 129125272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).