(4'R,6'S,7'S)-17'-fluoro-13'-[(4S)-4-[(Z)-hydroxyiminomethyl]-2-oxo-1,3-oxazolidin-3-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

C22H21FN6O8 — CID 90283919

About (4'R,6'S,7'S)-17'-fluoro-13'-[(4S)-4-[(Z)-hydroxyiminomethyl]-2-oxo-1,3-oxazolidin-3-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

(4'R,6'S,7'S)-17'-fluoro-13'-[(4S)-4-[(Z)-hydroxyiminomethyl]-2-oxo-1,3-oxazolidin-3-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 (PubChem CID 90283919) has the molecular formula C22H21FN6O8 and a molecular weight of 516.44 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-13'-[(4S)-4-[(Z)-hydroxyiminomethyl]-2-oxo-1,3-oxazolidin-3-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 Properties

• Compound Name: (4'R,6'S,7'S)-17'-fluoro-13'-[(4S)-4-[(Z)-hydroxyiminomethyl]-2-oxo-1,3-oxazolidin-3-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
• PubChem CID: 90283919
• Molecular Formula: C22H21FN6O8
• Molecular Weight: 516.44 g/mol
• Exact Mass: 516.14
• IUPAC Name: (4'R,6'S,7'S)-17'-fluoro-13'-[(4S)-4-[(Z)-hydroxyiminomethyl]-2-oxo-1,3-oxazolidin-3-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
• SMILES: C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5/C=N\O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
• InChI: InChI=1S/C22H21FN6O8/c1-8-6-28-14-10(4-22(16(28)9(2)36-8)18(30)25-20(32)26-19(22)31)3-12-15(13(14)23)37-27-17(12)29-11(5-24-34)7-35-21(29)33/h3,5,8-9,11,16,34H,4,6-7H2,1-2H3,(H2,25,26,30,31,32)/b24-5-/t8-,9+,11+,16-/m1/s1
• InChIKey: UYAKGQQGFVNOOU-WVPXJBCNSA-N
• XLogP: 0.64
• TPSA: 175.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.44
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-17'-fluoro-13'-[(4S)-4-[(Z)-hydroxyiminomethyl]-2-oxo-1,3-oxazolidin-3-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?

The IUPAC name of (4'R,6'S,7'S)-17'-fluoro-13'-[(4S)-4-[(Z)-hydroxyiminomethyl]-2-oxo-1,3-oxazolidin-3-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 (CID 90283919) is (4'R,6'S,7'S)-17'-fluoro-13'-[(4S)-4-[(Z)-hydroxyiminomethyl]-2-oxo-1,3-oxazolidin-3-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.

What is the SMILES notation for (4'R,6'S,7'S)-17'-fluoro-13'-[(4S)-4-[(Z)-hydroxyiminomethyl]-2-oxo-1,3-oxazolidin-3-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?

The canonical SMILES for (4'R,6'S,7'S)-17'-fluoro-13'-[(4S)-4-[(Z)-hydroxyiminomethyl]-2-oxo-1,3-oxazolidin-3-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 is C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5/C=N\O)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-13'-[(4S)-4-[(Z)-hydroxyiminomethyl]-2-oxo-1,3-oxazolidin-3-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?

The InChIKey is UYAKGQQGFVNOOU-WVPXJBCNSA-N. The full InChI is InChI=1S/C22H21FN6O8/c1-8-6-28-14-10(4-22(16(28)9(2)36-8)18(30)25-20(32)26-19(22)31)3-12-15(13(14)23)37-27-17(12)29-11(5-24-34)7-35-21(29)33/h3,5,8-9,11,16,34H,4,6-7H2,1-2H3,(H2,25,26,30,31,32)/b24-5-/t8-,9+,11+,16-/m1/s1.

What are the key properties of (4'R,6'S,7'S)-17'-fluoro-13'-[(4S)-4-[(Z)-hydroxyiminomethyl]-2-oxo-1,3-oxazolidin-3-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?

(4'R,6'S,7'S)-17'-fluoro-13'-[(4S)-4-[(Z)-hydroxyiminomethyl]-2-oxo-1,3-oxazolidin-3-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 has a molecular weight of 516.44 g/mol, XLogP of 0.64, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4'R,6'S,7'S)-17'-fluoro-13'-[(4S)-4-[(Z)-hydroxyiminomethyl]-2-oxo-1,3-oxazolidin-3-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 is sourced from PubChem (CID 90283919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).