1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N-methylpyrazole-4-sulfonamide

C22H22FN7O7S — CID 162663343

About 1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N-methylpyrazole-4-sulfonamide

1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N-methylpyrazole-4-sulfonamide (PubChem CID 162663343) has the molecular formula C22H22FN7O7S and a molecular weight of 547.53 g/mol. Its IUPAC name is 1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N-methylpyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: 1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N-methylpyrazole-4-sulfonamide
• PubChem CID: 162663343
• Molecular Formula: C22H22FN7O7S
• Molecular Weight: 547.53 g/mol
• Exact Mass: 547.13
• IUPAC Name: 1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N-methylpyrazole-4-sulfonamide
• SMILES: CNS(=O)(=O)c1cnn(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)c1
• InChI: InChI=1S/C22H22FN7O7S/c1-9-7-29-15-11(5-22(17(29)10(2)36-9)19(31)26-21(33)27-20(22)32)4-13-16(14(15)23)37-28-18(13)30-8-12(6-25-30)38(34,35)24-3/h4,6,8-10,17,24H,5,7H2,1-3H3,(H2,26,27,31,32,33)/t9-,10+,17-/m1/s1
• InChIKey: MVFPCMXGGNPWNF-GPHJXTMHSA-N
• XLogP: -0.05
• TPSA: 177.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N-methylpyrazole-4-sulfonamide?

The IUPAC name of 1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N-methylpyrazole-4-sulfonamide (CID 162663343) is 1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N-methylpyrazole-4-sulfonamide.

What is the SMILES notation for 1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N-methylpyrazole-4-sulfonamide?

The canonical SMILES for 1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N-methylpyrazole-4-sulfonamide is CNS(=O)(=O)c1cnn(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)c1.

What is the InChIKey of 1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N-methylpyrazole-4-sulfonamide?

The InChIKey is MVFPCMXGGNPWNF-GPHJXTMHSA-N. The full InChI is InChI=1S/C22H22FN7O7S/c1-9-7-29-15-11(5-22(17(29)10(2)36-9)19(31)26-21(33)27-20(22)32)4-13-16(14(15)23)37-28-18(13)30-8-12(6-25-30)38(34,35)24-3/h4,6,8-10,17,24H,5,7H2,1-3H3,(H2,26,27,31,32,33)/t9-,10+,17-/m1/s1.

What are the key properties of 1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N-methylpyrazole-4-sulfonamide?

1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N-methylpyrazole-4-sulfonamide has a molecular weight of 547.53 g/mol, XLogP of -0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 162663343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).