(4'R,6'S,7'S)-17'-chloro-13'-[(5R)-5-(2-fluoroethyl)-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

C23H23ClFN5O7 — CID 129125446

About (4'R,6'S,7'S)-17'-chloro-13'-[(5R)-5-(2-fluoroethyl)-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'-chloro-13'-[(5R)-5-(2-fluoroethyl)-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 129125446) has the molecular formula C23H23ClFN5O7 and a molecular weight of 535.92 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-chloro-13'-[(5R)-5-(2-fluoroethyl)-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'-chloro-13'-[(5R)-5-(2-fluoroethyl)-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: 129125446
• Molecular Formula: C23H23ClFN5O7
• Molecular Weight: 535.92 g/mol
• Exact Mass: 535.13
• IUPAC Name: (4'R,6'S,7'S)-17'-chloro-13'-[(5R)-5-(2-fluoroethyl)-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[C@@H](CCF)OC5=O)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
• InChI: InChI=1S/C23H23ClFN5O7/c1-9-7-29-15-11(6-23(17(29)10(2)35-9)19(31)26-21(33)27-20(23)32)5-13-16(14(15)24)37-28-18(13)30-8-12(3-4-25)36-22(30)34/h5,9-10,12,17H,3-4,6-8H2,1-2H3,(H2,26,27,31,32,33)/t9-,10+,12-,17-/m1/s1
• InChIKey: NWDRWKKLTKLXKX-SKCRNORWSA-N
• XLogP: 2.06
• TPSA: 143.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.92
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'-chloro-13'-[(5R)-5-(2-fluoroethyl)-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'-chloro-13'-[(5R)-5-(2-fluoroethyl)-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 129125446) is (4'R,6'S,7'S)-17'-chloro-13'-[(5R)-5-(2-fluoroethyl)-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'-chloro-13'-[(5R)-5-(2-fluoroethyl)-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'-chloro-13'-[(5R)-5-(2-fluoroethyl)-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[C@@H](CCF)OC5=O)noc4c3Cl)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'-chloro-13'-[(5R)-5-(2-fluoroethyl)-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 NWDRWKKLTKLXKX-SKCRNORWSA-N. The full InChI is InChI=1S/C23H23ClFN5O7/c1-9-7-29-15-11(6-23(17(29)10(2)35-9)19(31)26-21(33)27-20(23)32)5-13-16(14(15)24)37-28-18(13)30-8-12(3-4-25)36-22(30)34/h5,9-10,12,17H,3-4,6-8H2,1-2H3,(H2,26,27,31,32,33)/t9-,10+,12-,17-/m1/s1.

What are the key properties of (4'R,6'S,7'S)-17'-chloro-13'-[(5R)-5-(2-fluoroethyl)-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'-chloro-13'-[(5R)-5-(2-fluoroethyl)-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 535.92 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4'R,6'S,7'S)-17'-chloro-13'-[(5R)-5-(2-fluoroethyl)-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 129125446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).