(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(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

C21H20FN5O6S — CID 146538921

IUPAC(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(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(N5CCSC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C21H20FN5O6S/c1-8-7-27-13-10(5-11-14(12(13)22)33-25-16(11)26-3-4-34-20(26)31)6-21(15(27)9(2)32-8)17(28)23-19(30)24-18(21)29/h5,8-9,15H,3-4,6-7H2,1-2H3,(H2,23,24,28,29,30)/t8-,9+,15-/m1/s1
InChIKeyPFCOYBFWHGUMKB-CEFVDNRUSA-N
MW489.49 g/mol
LogP1.53
Rot. Bonds1

About (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(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'-(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 146538921) has the molecular formula C21H20FN5O6S and a molecular weight of 489.49 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(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'-(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 CID146538921
Molecular FormulaC21H20FN5O6S
Molecular Weight489.49 g/mol
Exact Mass489.11
IUPAC Name(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(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(N5CCSC5=O)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C21H20FN5O6S/c1-8-7-27-13-10(5-11-14(12(13)22)33-25-16(11)26-3-4-34-20(26)31)6-21(15(27)9(2)32-8)17(28)23-19(30)24-18(21)29/h5,8-9,15H,3-4,6-7H2,1-2H3,(H2,23,24,28,29,30)/t8-,9+,15-/m1/s1
InChIKeyPFCOYBFWHGUMKB-CEFVDNRUSA-N
XLogP1.53
TPSA134.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 51.53
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'-(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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(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'-(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 146538921) is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(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'-(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'-(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(N5CCSC5=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'-(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 PFCOYBFWHGUMKB-CEFVDNRUSA-N. The full InChI is InChI=1S/C21H20FN5O6S/c1-8-7-27-13-10(5-11-14(12(13)22)33-25-16(11)26-3-4-34-20(26)31)6-21(15(27)9(2)32-8)17(28)23-19(30)24-18(21)29/h5,8-9,15H,3-4,6-7H2,1-2H3,(H2,23,24,28,29,30)/t8-,9+,15-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(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'-(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 489.49 g/mol, XLogP of 1.53, 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'-(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 146538921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).