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

C22H22FN6O5+ — CID 158249145

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

(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1H-1,2,4-triazol-2-ium-2-ylmethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione (PubChem CID 158249145) has the molecular formula C22H22FN6O5+ and a molecular weight of 469.45 g/mol. Its IUPAC name is (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1H-1,2,4-triazol-2-ium-2-ylmethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione.

Molecular Properties

• Compound Name: (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1H-1,2,4-triazol-2-ium-2-ylmethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
• PubChem CID: 158249145
• Molecular Formula: C22H22FN6O5+
• Molecular Weight: 469.45 g/mol
• Exact Mass: 469.16
• IUPAC Name: (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1H-1,2,4-triazol-2-ium-2-ylmethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
• SMILES: C[C@@H]1CN2c3c(cc4c(C[n+]5cnc[nH]5)noc4c3F)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1
• InChI: InChI=1S/C22H21FN6O5/c1-10-6-29-18-12(3-13-14(7-28-9-24-8-25-28)27-34-19(13)17(18)23)5-22(20(29)11(2)33-10)15(30)4-16(31)26-21(22)32/h3,8-11,20H,4-7H2,1-2H3,(H,26,31,32)/p+1/t10-,11+,20-,22?/m1/s1
• InChIKey: KZQJRIDSCICEGI-QXEWDDNOSA-O
• XLogP: 0.17
• TPSA: 134.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.45
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1H-1,2,4-triazol-2-ium-2-ylmethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione?

The IUPAC name of (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1H-1,2,4-triazol-2-ium-2-ylmethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione (CID 158249145) is (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1H-1,2,4-triazol-2-ium-2-ylmethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione.

What is the SMILES notation for (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1H-1,2,4-triazol-2-ium-2-ylmethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione?

The canonical SMILES for (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1H-1,2,4-triazol-2-ium-2-ylmethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione is C[C@@H]1CN2c3c(cc4c(C[n+]5cnc[nH]5)noc4c3F)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1.

What is the InChIKey of (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1H-1,2,4-triazol-2-ium-2-ylmethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione?

The InChIKey is KZQJRIDSCICEGI-QXEWDDNOSA-O. The full InChI is InChI=1S/C22H21FN6O5/c1-10-6-29-18-12(3-13-14(7-28-9-24-8-25-28)27-34-19(13)17(18)23)5-22(20(29)11(2)33-10)15(30)4-16(31)26-21(22)32/h3,8-11,20H,4-7H2,1-2H3,(H,26,31,32)/p+1/t10-,11+,20-,22?/m1/s1.

What are the key properties of (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1H-1,2,4-triazol-2-ium-2-ylmethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione?

(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1H-1,2,4-triazol-2-ium-2-ylmethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione has a molecular weight of 469.45 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-(1H-1,2,4-triazol-2-ium-2-ylmethyl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione is sourced from PubChem (CID 158249145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).