(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[5-(2-morpholin-4-ylethylamino)-1,2,4-triazol-1-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

C26H30FN9O6 — CID 162652168

About (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[5-(2-morpholin-4-ylethylamino)-1,2,4-triazol-1-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

(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[5-(2-morpholin-4-ylethylamino)-1,2,4-triazol-1-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 162652168) has the molecular formula C26H30FN9O6 and a molecular weight of 583.58 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[5-(2-morpholin-4-ylethylamino)-1,2,4-triazol-1-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: (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[5-(2-morpholin-4-ylethylamino)-1,2,4-triazol-1-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: 162652168
• Molecular Formula: C26H30FN9O6
• Molecular Weight: 583.58 g/mol
• Exact Mass: 583.23
• IUPAC Name: (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[5-(2-morpholin-4-ylethylamino)-1,2,4-triazol-1-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: C[C@@H]1CN2c3c(cc4c(-n5ncnc5NCCN5CCOCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
• InChI: InChI=1S/C26H30FN9O6/c1-13-11-35-18-15(10-26(20(35)14(2)41-13)22(37)31-25(39)32-23(26)38)9-16-19(17(18)27)42-33-21(16)36-24(29-12-30-36)28-3-4-34-5-7-40-8-6-34/h9,12-14,20H,3-8,10-11H2,1-2H3,(H,28,29,30)(H2,31,32,37,38,39)/t13-,14+,20-/m1/s1
• InChIKey: TYYXTRZOKRTYOH-LAPQFRIASA-N
• XLogP: 0.18
• TPSA: 168.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.58
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-4',6'-dimethyl-13'-[5-(2-morpholin-4-ylethylamino)-1,2,4-triazol-1-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 (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[5-(2-morpholin-4-ylethylamino)-1,2,4-triazol-1-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 162652168) is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[5-(2-morpholin-4-ylethylamino)-1,2,4-triazol-1-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 (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[5-(2-morpholin-4-ylethylamino)-1,2,4-triazol-1-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 (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[5-(2-morpholin-4-ylethylamino)-1,2,4-triazol-1-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 C[C@@H]1CN2c3c(cc4c(-n5ncnc5NCCN5CCOCC5)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)-17'-fluoro-4',6'-dimethyl-13'-[5-(2-morpholin-4-ylethylamino)-1,2,4-triazol-1-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 TYYXTRZOKRTYOH-LAPQFRIASA-N. The full InChI is InChI=1S/C26H30FN9O6/c1-13-11-35-18-15(10-26(20(35)14(2)41-13)22(37)31-25(39)32-23(26)38)9-16-19(17(18)27)42-33-21(16)36-24(29-12-30-36)28-3-4-34-5-7-40-8-6-34/h9,12-14,20H,3-8,10-11H2,1-2H3,(H,28,29,30)(H2,31,32,37,38,39)/t13-,14+,20-/m1/s1.

What are the key properties of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[5-(2-morpholin-4-ylethylamino)-1,2,4-triazol-1-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?

(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[5-(2-morpholin-4-ylethylamino)-1,2,4-triazol-1-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 583.58 g/mol, XLogP of 0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[5-(2-morpholin-4-ylethylamino)-1,2,4-triazol-1-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 162652168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).