(4'R,6'S,7'S)-17'-fluoro-13'-[5-[(1S)-1-hydroxyethyl]-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

C22H22FN7O6 — CID 162669907

About (4'R,6'S,7'S)-17'-fluoro-13'-[5-[(1S)-1-hydroxyethyl]-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-[(1S)-1-hydroxyethyl]-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 162669907) has the molecular formula C22H22FN7O6 and a molecular weight of 499.46 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-13'-[5-[(1S)-1-hydroxyethyl]-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-[(1S)-1-hydroxyethyl]-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: 162669907
• Molecular Formula: C22H22FN7O6
• Molecular Weight: 499.46 g/mol
• Exact Mass: 499.16
• IUPAC Name: (4'R,6'S,7'S)-17'-fluoro-13'-[5-[(1S)-1-hydroxyethyl]-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: C[C@@H]1CN2c3c(cc4c(-n5ncnc5[C@H](C)O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
• InChI: InChI=1S/C22H22FN7O6/c1-8-6-29-14-11(5-22(16(29)10(3)35-8)19(32)26-21(34)27-20(22)33)4-12-15(13(14)23)36-28-18(12)30-17(9(2)31)24-7-25-30/h4,7-10,16,31H,5-6H2,1-3H3,(H2,26,27,32,33,34)/t8-,9+,10+,16-/m1/s1
• InChIKey: MDINIPPOKSQKHK-ILMIYZIASA-N
• XLogP: 0.49
• TPSA: 164.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.46
LogP ≤ 5	0.49
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)-17'-fluoro-13'-[5-[(1S)-1-hydroxyethyl]-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-[(1S)-1-hydroxyethyl]-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 162669907) is (4'R,6'S,7'S)-17'-fluoro-13'-[5-[(1S)-1-hydroxyethyl]-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-[(1S)-1-hydroxyethyl]-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-[(1S)-1-hydroxyethyl]-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 C[C@@H]1CN2c3c(cc4c(-n5ncnc5[C@H](C)O)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)-17'-fluoro-13'-[5-[(1S)-1-hydroxyethyl]-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 MDINIPPOKSQKHK-ILMIYZIASA-N. The full InChI is InChI=1S/C22H22FN7O6/c1-8-6-29-14-11(5-22(16(29)10(3)35-8)19(32)26-21(34)27-20(22)33)4-12-15(13(14)23)36-28-18(12)30-17(9(2)31)24-7-25-30/h4,7-10,16,31H,5-6H2,1-3H3,(H2,26,27,32,33,34)/t8-,9+,10+,16-/m1/s1.

What are the key properties of (4'R,6'S,7'S)-17'-fluoro-13'-[5-[(1S)-1-hydroxyethyl]-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-[(1S)-1-hydroxyethyl]-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 499.46 g/mol, XLogP of 0.49, 2 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)-17'-fluoro-13'-[5-[(1S)-1-hydroxyethyl]-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 162669907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).