(4R,6S,7R)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-2-yl)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

C23H22FN5O5 — CID 58457121

About (4R,6S,7R)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-2-yl)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,7R)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-2-yl)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 58457121) has the molecular formula C23H22FN5O5 and a molecular weight of 467.46 g/mol. Its IUPAC name is (4R,6S,7R)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-2-yl)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,7R)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-2-yl)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: 58457121
• Molecular Formula: C23H22FN5O5
• Molecular Weight: 467.46 g/mol
• Exact Mass: 467.16
• IUPAC Name: (4R,6S,7R)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-2-yl)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(-c5nccn5C)noc4c3F)CC3(C(=O)CC(=O)NC3=O)[C@@H]2[C@H](C)O1
• InChI: InChI=1S/C23H22FN5O5/c1-10-9-29-18-12(6-13-17(21-25-4-5-28(21)3)27-34-19(13)16(18)24)8-23(20(29)11(2)33-10)14(30)7-15(31)26-22(23)32/h4-6,10-11,20H,7-9H2,1-3H3,(H,26,31,32)/t10-,11+,20+,23?/m1/s1
• InChIKey: DXBQNLJAHOESBC-PXDJNOIOSA-N
• XLogP: 1.51
• TPSA: 119.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.46
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7R)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-2-yl)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,7R)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-2-yl)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 58457121) is (4R,6S,7R)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-2-yl)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,7R)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-2-yl)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,7R)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-2-yl)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(-c5nccn5C)noc4c3F)CC3(C(=O)CC(=O)NC3=O)[C@@H]2[C@H](C)O1.

What is the InChIKey of (4R,6S,7R)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-2-yl)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 DXBQNLJAHOESBC-PXDJNOIOSA-N. The full InChI is InChI=1S/C23H22FN5O5/c1-10-9-29-18-12(6-13-17(21-25-4-5-28(21)3)27-34-19(13)16(18)24)8-23(20(29)11(2)33-10)14(30)7-15(31)26-22(23)32/h4-6,10-11,20H,7-9H2,1-3H3,(H,26,31,32)/t10-,11+,20+,23?/m1/s1.

What are the key properties of (4R,6S,7R)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-2-yl)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,7R)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-2-yl)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 467.46 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S,7R)-17-fluoro-4,6-dimethyl-13-(1-methylimidazol-2-yl)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 58457121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).