(4'R,6'S,7'S)-13'-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazol-1-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

C24H28FN9O5 — CID 162651547

About (4'R,6'S,7'S)-13'-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazol-1-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'-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazol-1-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 162651547) has the molecular formula C24H28FN9O5 and a molecular weight of 541.54 g/mol. Its IUPAC name is (4'R,6'S,7'S)-13'-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazol-1-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'-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazol-1-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: 162651547
• Molecular Formula: C24H28FN9O5
• Molecular Weight: 541.54 g/mol
• Exact Mass: 541.22
• IUPAC Name: (4'R,6'S,7'S)-13'-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazol-1-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(-n5ncnc5NCCN(C)C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
• InChI: InChI=1S/C24H28FN9O5/c1-11-9-33-16-13(8-24(18(33)12(2)38-11)20(35)29-23(37)30-21(24)36)7-14-17(15(16)25)39-31-19(14)34-22(27-10-28-34)26-5-6-32(3)4/h7,10-12,18H,5-6,8-9H2,1-4H3,(H,26,27,28)(H2,29,30,35,36,37)/t11-,12+,18-/m1/s1
• InChIKey: DPOKTTUERRETDM-FTLABTOESA-N
• XLogP: 0.41
• TPSA: 159.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.54
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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)-13'-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazol-1-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'-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazol-1-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 162651547) is (4'R,6'S,7'S)-13'-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazol-1-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'-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazol-1-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'-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazol-1-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(-n5ncnc5NCCN(C)C)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'-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazol-1-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 DPOKTTUERRETDM-FTLABTOESA-N. The full InChI is InChI=1S/C24H28FN9O5/c1-11-9-33-16-13(8-24(18(33)12(2)38-11)20(35)29-23(37)30-21(24)36)7-14-17(15(16)25)39-31-19(14)34-22(27-10-28-34)26-5-6-32(3)4/h7,10-12,18H,5-6,8-9H2,1-4H3,(H,26,27,28)(H2,29,30,35,36,37)/t11-,12+,18-/m1/s1.

What are the key properties of (4'R,6'S,7'S)-13'-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazol-1-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'-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazol-1-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 541.54 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4'R,6'S,7'S)-13'-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazol-1-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 162651547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).