(4'R,6'S,7'S)-13'-[(5R)-5-ethyl-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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

C23H24FN5O6S — CID 148888879

IUPAC(4'R,6'S,7'S)-13'-[(5R)-5-ethyl-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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
SMILESCC[C@@H]1CN(c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)C(=O)S1
InChIInChI=1S/C23H24FN5O6S/c1-4-12-8-29(22(33)36-12)18-13-5-11-6-23(19(30)25-21(32)26-20(23)31)17-10(3)34-9(2)7-28(17)15(11)14(24)16(13)35-27-18/h5,9-10,12,17H,4,6-8H2,1-3H3,(H2,25,26,30,31,32)/t9-,10+,12-,17-/m1/s1
InChIKeyPENBFHXGXXEUQX-SKCRNORWSA-N
MW517.54 g/mol
LogP2.31
Rot. Bonds2

About (4'R,6'S,7'S)-13'-[(5R)-5-ethyl-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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)-13'-[(5R)-5-ethyl-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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 148888879) has the molecular formula C23H24FN5O6S and a molecular weight of 517.54 g/mol. Its IUPAC name is (4'R,6'S,7'S)-13'-[(5R)-5-ethyl-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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)-13'-[(5R)-5-ethyl-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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 CID148888879
Molecular FormulaC23H24FN5O6S
Molecular Weight517.54 g/mol
Exact Mass517.14
IUPAC Name(4'R,6'S,7'S)-13'-[(5R)-5-ethyl-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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
SMILESCC[C@@H]1CN(c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)C(=O)S1
InChIInChI=1S/C23H24FN5O6S/c1-4-12-8-29(22(33)36-12)18-13-5-11-6-23(19(30)25-21(32)26-20(23)31)17-10(3)34-9(2)7-28(17)15(11)14(24)16(13)35-27-18/h5,9-10,12,17H,4,6-8H2,1-3H3,(H2,25,26,30,31,32)/t9-,10+,12-,17-/m1/s1
InChIKeyPENBFHXGXXEUQX-SKCRNORWSA-N
XLogP2.31
TPSA134.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-13'-[(5R)-5-ethyl-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-13'-[(5R)-5-ethyl-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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)-13'-[(5R)-5-ethyl-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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 148888879) is (4'R,6'S,7'S)-13'-[(5R)-5-ethyl-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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)-13'-[(5R)-5-ethyl-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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)-13'-[(5R)-5-ethyl-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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 CC[C@@H]1CN(c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)C(=O)S1.
What is the InChIKey of (4'R,6'S,7'S)-13'-[(5R)-5-ethyl-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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 PENBFHXGXXEUQX-SKCRNORWSA-N. The full InChI is InChI=1S/C23H24FN5O6S/c1-4-12-8-29(22(33)36-12)18-13-5-11-6-23(19(30)25-21(32)26-20(23)31)17-10(3)34-9(2)7-28(17)15(11)14(24)16(13)35-27-18/h5,9-10,12,17H,4,6-8H2,1-3H3,(H2,25,26,30,31,32)/t9-,10+,12-,17-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-13'-[(5R)-5-ethyl-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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)-13'-[(5R)-5-ethyl-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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 517.54 g/mol, XLogP of 2.31, 2 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)-13'-[(5R)-5-ethyl-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-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 148888879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).