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

C22H22FN5O6S — CID 146499656

IUPAC(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[(5R)-5-methyl-2-oxo-1,3-thiazolidin-3-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
SMILESC[C@@H]1CN2c3c(cc4c(N5C[C@@H](C)SC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C22H22FN5O6S/c1-8-6-27-14-11(5-22(16(27)10(3)33-8)18(29)24-20(31)25-19(22)30)4-12-15(13(14)23)34-26-17(12)28-7-9(2)35-21(28)32/h4,8-10,16H,5-7H2,1-3H3,(H2,24,25,29,30,31)/t8-,9-,10+,16-/m1/s1
InChIKeyVKPFEBWUNOHCOZ-SJBBUJNXSA-N
MW503.51 g/mol
LogP1.92
Rot. Bonds1

About (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[(5R)-5-methyl-2-oxo-1,3-thiazolidin-3-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'-[(5R)-5-methyl-2-oxo-1,3-thiazolidin-3-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 146499656) has the molecular formula C22H22FN5O6S and a molecular weight of 503.51 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[(5R)-5-methyl-2-oxo-1,3-thiazolidin-3-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'-[(5R)-5-methyl-2-oxo-1,3-thiazolidin-3-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 CID146499656
Molecular FormulaC22H22FN5O6S
Molecular Weight503.51 g/mol
Exact Mass503.13
IUPAC Name(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[(5R)-5-methyl-2-oxo-1,3-thiazolidin-3-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
SMILESC[C@@H]1CN2c3c(cc4c(N5C[C@@H](C)SC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C22H22FN5O6S/c1-8-6-27-14-11(5-22(16(27)10(3)33-8)18(29)24-20(31)25-19(22)30)4-12-15(13(14)23)34-26-17(12)28-7-9(2)35-21(28)32/h4,8-10,16H,5-7H2,1-3H3,(H2,24,25,29,30,31)/t8-,9-,10+,16-/m1/s1
InChIKeyVKPFEBWUNOHCOZ-SJBBUJNXSA-N
XLogP1.92
TPSA134.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 51.92
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)-17'-fluoro-4',6'-dimethyl-13'-[(5R)-5-methyl-2-oxo-1,3-thiazolidin-3-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[(5R)-5-methyl-2-oxo-1,3-thiazolidin-3-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'-[(5R)-5-methyl-2-oxo-1,3-thiazolidin-3-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 146499656) is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[(5R)-5-methyl-2-oxo-1,3-thiazolidin-3-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'-[(5R)-5-methyl-2-oxo-1,3-thiazolidin-3-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'-[(5R)-5-methyl-2-oxo-1,3-thiazolidin-3-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(N5C[C@@H](C)SC5=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-4',6'-dimethyl-13'-[(5R)-5-methyl-2-oxo-1,3-thiazolidin-3-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 VKPFEBWUNOHCOZ-SJBBUJNXSA-N. The full InChI is InChI=1S/C22H22FN5O6S/c1-8-6-27-14-11(5-22(16(27)10(3)33-8)18(29)24-20(31)25-19(22)30)4-12-15(13(14)23)34-26-17(12)28-7-9(2)35-21(28)32/h4,8-10,16H,5-7H2,1-3H3,(H2,24,25,29,30,31)/t8-,9-,10+,16-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[(5R)-5-methyl-2-oxo-1,3-thiazolidin-3-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'-[(5R)-5-methyl-2-oxo-1,3-thiazolidin-3-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 503.51 g/mol, XLogP of 1.92, 1 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'-fluoro-4',6'-dimethyl-13'-[(5R)-5-methyl-2-oxo-1,3-thiazolidin-3-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 146499656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).