(4'R,6'S,7'S)-13'-[(5R)-5-(azidomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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

C22H21FN8O6S — CID 146539219

About (4'R,6'S,7'S)-13'-[(5R)-5-(azidomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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)-13'-[(5R)-5-(azidomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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 146539219) has the molecular formula C22H21FN8O6S and a molecular weight of 544.53 g/mol. Its IUPAC name is (4'R,6'S,7'S)-13'-[(5R)-5-(azidomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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)-13'-[(5R)-5-(azidomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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: 146539219
• Molecular Formula: C22H21FN8O6S
• Molecular Weight: 544.53 g/mol
• Exact Mass: 544.13
• IUPAC Name: (4'R,6'S,7'S)-13'-[(5R)-5-(azidomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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(N5C[C@H](CN=[N+]=[N-])SC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
• InChI: InChI=1S/C22H21FN8O6S/c1-8-6-30-14-10(4-22(16(30)9(2)36-8)18(32)26-20(34)27-19(22)33)3-12-15(13(14)23)37-28-17(12)31-7-11(5-25-29-24)38-21(31)35/h3,8-9,11,16H,4-7H2,1-2H3,(H2,26,27,32,33,34)/t8-,9+,11+,16-/m1/s1
• InChIKey: YLTUXQWJGLSLMA-KFAJUKFASA-N
• XLogP: 2.21
• TPSA: 182.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-13'-[(5R)-5-(azidomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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)-13'-[(5R)-5-(azidomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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 146539219) is (4'R,6'S,7'S)-13'-[(5R)-5-(azidomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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)-13'-[(5R)-5-(azidomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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)-13'-[(5R)-5-(azidomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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(N5C[C@H](CN=[N+]=[N-])SC5=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)-13'-[(5R)-5-(azidomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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 YLTUXQWJGLSLMA-KFAJUKFASA-N. The full InChI is InChI=1S/C22H21FN8O6S/c1-8-6-30-14-10(4-22(16(30)9(2)36-8)18(32)26-20(34)27-19(22)33)3-12-15(13(14)23)37-28-17(12)31-7-11(5-25-29-24)38-21(31)35/h3,8-9,11,16H,4-7H2,1-2H3,(H2,26,27,32,33,34)/t8-,9+,11+,16-/m1/s1.

What are the key properties of (4'R,6'S,7'S)-13'-[(5R)-5-(azidomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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)-13'-[(5R)-5-(azidomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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 544.53 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4'R,6'S,7'S)-13'-[(5R)-5-(azidomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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 146539219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).