(4'R,6'S,7'S)-17'-fluoro-13'-(furan-2-yl)-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 hydrogen

C22H21FN4O6 — CID 162139574

About (4'R,6'S,7'S)-17'-fluoro-13'-(furan-2-yl)-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 hydrogen

(4'R,6'S,7'S)-17'-fluoro-13'-(furan-2-yl)-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 hydrogen (PubChem CID 162139574) has the molecular formula C22H21FN4O6 and a molecular weight of 456.43 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-13'-(furan-2-yl)-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 hydrogen.

Molecular Properties

• Compound Name: (4'R,6'S,7'S)-17'-fluoro-13'-(furan-2-yl)-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 hydrogen
• PubChem CID: 162139574
• Molecular Formula: C22H21FN4O6
• Molecular Weight: 456.43 g/mol
• Exact Mass: 456.14
• IUPAC Name: (4'R,6'S,7'S)-17'-fluoro-13'-(furan-2-yl)-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 hydrogen
• SMILES: C[C@@H]1CN2c3c(cc4c(-c5ccco5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.[H][H]
• InChI: InChI=1S/C22H19FN4O6.H2/c1-9-8-27-16-11(6-12-15(13-4-3-5-31-13)26-33-17(12)14(16)23)7-22(18(27)10(2)32-9)19(28)24-21(30)25-20(22)29;/h3-6,9-10,18H,7-8H2,1-2H3,(H2,24,25,28,29,30);1H/t9-,10+,18-;/m1./s1
• InChIKey: ZJTBNSHSWXYOFR-YMZOMWBYSA-N
• XLogP: 2.36
• TPSA: 126.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.43
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-17'-fluoro-13'-(furan-2-yl)-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 hydrogen?

The IUPAC name of (4'R,6'S,7'S)-17'-fluoro-13'-(furan-2-yl)-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 hydrogen (CID 162139574) is (4'R,6'S,7'S)-17'-fluoro-13'-(furan-2-yl)-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 hydrogen.

What is the SMILES notation for (4'R,6'S,7'S)-17'-fluoro-13'-(furan-2-yl)-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 hydrogen?

The canonical SMILES for (4'R,6'S,7'S)-17'-fluoro-13'-(furan-2-yl)-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 hydrogen is C[C@@H]1CN2c3c(cc4c(-c5ccco5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.[H][H].

What is the InChIKey of (4'R,6'S,7'S)-17'-fluoro-13'-(furan-2-yl)-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 hydrogen?

The InChIKey is ZJTBNSHSWXYOFR-YMZOMWBYSA-N. The full InChI is InChI=1S/C22H19FN4O6.H2/c1-9-8-27-16-11(6-12-15(13-4-3-5-31-13)26-33-17(12)14(16)23)7-22(18(27)10(2)32-9)19(28)24-21(30)25-20(22)29;/h3-6,9-10,18H,7-8H2,1-2H3,(H2,24,25,28,29,30);1H/t9-,10+,18-;/m1./s1.

What are the key properties of (4'R,6'S,7'S)-17'-fluoro-13'-(furan-2-yl)-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 hydrogen?

(4'R,6'S,7'S)-17'-fluoro-13'-(furan-2-yl)-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 hydrogen has a molecular weight of 456.43 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4'R,6'S,7'S)-17'-fluoro-13'-(furan-2-yl)-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 hydrogen is sourced from PubChem (CID 162139574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).