17'-fluoro-4',6'-dimethyl-13'-(5-methylsulfanylpyrazin-2-yl)spiro[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

C23H21FN6O5S — CID 77291463

About 17'-fluoro-4',6'-dimethyl-13'-(5-methylsulfanylpyrazin-2-yl)spiro[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

17'-fluoro-4',6'-dimethyl-13'-(5-methylsulfanylpyrazin-2-yl)spiro[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 77291463) has the molecular formula C23H21FN6O5S and a molecular weight of 512.52 g/mol. Its IUPAC name is 17'-fluoro-4',6'-dimethyl-13'-(5-methylsulfanylpyrazin-2-yl)spiro[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: 17'-fluoro-4',6'-dimethyl-13'-(5-methylsulfanylpyrazin-2-yl)spiro[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: 77291463
• Molecular Formula: C23H21FN6O5S
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.13
• IUPAC Name: 17'-fluoro-4',6'-dimethyl-13'-(5-methylsulfanylpyrazin-2-yl)spiro[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: CSc1cnc(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)C2C(C)OC(C)CN42)cn1
• InChI: InChI=1S/C23H21FN6O5S/c1-9-8-30-17-11(5-23(19(30)10(2)34-9)20(31)27-22(33)28-21(23)32)4-12-16(29-35-18(12)15(17)24)13-6-26-14(36-3)7-25-13/h4,6-7,9-10,19H,5,8H2,1-3H3,(H2,27,28,31,32,33)
• InChIKey: NOXJFJCYWYXABJ-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 139.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17'-fluoro-4',6'-dimethyl-13'-(5-methylsulfanylpyrazin-2-yl)spiro[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 17'-fluoro-4',6'-dimethyl-13'-(5-methylsulfanylpyrazin-2-yl)spiro[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 77291463) is 17'-fluoro-4',6'-dimethyl-13'-(5-methylsulfanylpyrazin-2-yl)spiro[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 17'-fluoro-4',6'-dimethyl-13'-(5-methylsulfanylpyrazin-2-yl)spiro[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 17'-fluoro-4',6'-dimethyl-13'-(5-methylsulfanylpyrazin-2-yl)spiro[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 CSc1cnc(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)C2C(C)OC(C)CN42)cn1.

What is the InChIKey of 17'-fluoro-4',6'-dimethyl-13'-(5-methylsulfanylpyrazin-2-yl)spiro[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 NOXJFJCYWYXABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O5S/c1-9-8-30-17-11(5-23(19(30)10(2)34-9)20(31)27-22(33)28-21(23)32)4-12-16(29-35-18(12)15(17)24)13-6-26-14(36-3)7-25-13/h4,6-7,9-10,19H,5,8H2,1-3H3,(H2,27,28,31,32,33).

What are the key properties of 17'-fluoro-4',6'-dimethyl-13'-(5-methylsulfanylpyrazin-2-yl)spiro[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?

17'-fluoro-4',6'-dimethyl-13'-(5-methylsulfanylpyrazin-2-yl)spiro[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 512.52 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 17'-fluoro-4',6'-dimethyl-13'-(5-methylsulfanylpyrazin-2-yl)spiro[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 77291463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).