(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(1,3-thiazol-2-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

C21H18FN5O5S — CID 58457057

IUPAC(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(1,3-thiazol-2-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(-c5nccs5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C21H18FN5O5S/c1-8-7-27-14-10(5-11-13(17-23-3-4-33-17)26-32-15(11)12(14)22)6-21(16(27)9(2)31-8)18(28)24-20(30)25-19(21)29/h3-5,8-9,16H,6-7H2,1-2H3,(H2,24,25,28,29,30)/t8-,9+,16-/m1/s1
InChIKeyVIIQSEKXRPSHBZ-YNEJBJPTSA-N
MW471.47 g/mol
LogP1.98
Rot. Bonds1

About (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(1,3-thiazol-2-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'-(1,3-thiazol-2-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 58457057) has the molecular formula C21H18FN5O5S and a molecular weight of 471.47 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(1,3-thiazol-2-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'-(1,3-thiazol-2-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 CID58457057
Molecular FormulaC21H18FN5O5S
Molecular Weight471.47 g/mol
Exact Mass471.10
IUPAC Name(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(1,3-thiazol-2-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(-c5nccs5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C21H18FN5O5S/c1-8-7-27-14-10(5-11-13(17-23-3-4-33-17)26-32-15(11)12(14)22)6-21(16(27)9(2)31-8)18(28)24-20(30)25-19(21)29/h3-5,8-9,16H,6-7H2,1-2H3,(H2,24,25,28,29,30)/t8-,9+,16-/m1/s1
InChIKeyVIIQSEKXRPSHBZ-YNEJBJPTSA-N
XLogP1.98
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(1,3-thiazol-2-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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Related Compounds

(4'R,6'S,7'S)-17'-fluoro-13'-imidazol-1-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 67432962
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-pyridin-2-ylspiro[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 45381784
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(1,3-thiazol-5-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 58457100
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-pyrimidin-2-ylspiro[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 58457101
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-pyrimidin-4-ylspiro[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 67431603
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(5-methyl-1,2-oxazol-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 67431639
(4'R,6'S,7'S)-17'-chloro-4',6'-dimethyl-13'-(1,3-thiazol-2-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 67432152
(2R,4S,4aS)-8-(2-aminopyrimidin-4-yl)-11-fluoro-2,4-dimethyl-2,4,4a,6-tetrahydro-1H,1'H-spiro[isoxazolo[4,5-g][1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(3'H)-trione
CID 67432501
(2R,4S,4aR)-rel-11-fluoro-2,4-dimethyl-8-(1-methyl-1H-imidazol-2-yl)-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a][1,2]oxazolo[4,5-g]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione
CID 67432815
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-pyridin-4-ylspiro[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 67432845
(2R,4S,4aS)-rel-11-fluoro-2,4-dimethyl-8-(pyrazin-2-yl)-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a][1,2]oxazolo[4,5-g]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione
CID 67432928
(2R,4S,4aS)-11-fluoro-8-(2-(2-methoxyethylamino)pyrimidin-4-yl)-2,4-dimethyl-2,4,4a,6-tetrahydro-1H,1'H-spiro[isoxazolo[4,5-g][1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(3'H)-trione
CID 67433042

Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(1,3-thiazol-2-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'-(1,3-thiazol-2-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 58457057) is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(1,3-thiazol-2-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'-(1,3-thiazol-2-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'-(1,3-thiazol-2-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(-c5nccs5)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'-(1,3-thiazol-2-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 VIIQSEKXRPSHBZ-YNEJBJPTSA-N. The full InChI is InChI=1S/C21H18FN5O5S/c1-8-7-27-14-10(5-11-13(17-23-3-4-33-17)26-32-15(11)12(14)22)6-21(16(27)9(2)31-8)18(28)24-20(30)25-19(21)29/h3-5,8-9,16H,6-7H2,1-2H3,(H2,24,25,28,29,30)/t8-,9+,16-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(1,3-thiazol-2-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'-(1,3-thiazol-2-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 471.47 g/mol, XLogP of 1.98, 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'-(1,3-thiazol-2-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 58457057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).