(4S,6R,7R)-17-fluoro-4,6-dimethyl-13-(4-methyl-1,3-thiazol-5-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione

C23H21FN4O5S — CID 58457045

IUPAC(4S,6R,7R)-17-fluoro-4,6-dimethyl-13-(4-methyl-1,3-thiazol-5-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
SMILESCc1ncsc1-c1noc2c(F)c3c(cc12)CC1(C(=O)CC(=O)NC1=O)[C@@H]1[C@@H](C)O[C@@H](C)CN31
InChIInChI=1S/C23H21FN4O5S/c1-9-7-28-18-12(4-13-17(20-10(2)25-8-34-20)27-33-19(13)16(18)24)6-23(21(28)11(3)32-9)14(29)5-15(30)26-22(23)31/h4,8-9,11,21H,5-7H2,1-3H3,(H,26,30,31)/t9-,11+,21-,23?/m0/s1
InChIKeyWSEMJPZIHNQADW-WLAFYEILSA-N
MW484.51 g/mol
LogP2.54
Rot. Bonds1

About (4S,6R,7R)-17-fluoro-4,6-dimethyl-13-(4-methyl-1,3-thiazol-5-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione

(4S,6R,7R)-17-fluoro-4,6-dimethyl-13-(4-methyl-1,3-thiazol-5-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione (PubChem CID 58457045) has the molecular formula C23H21FN4O5S and a molecular weight of 484.51 g/mol. Its IUPAC name is (4S,6R,7R)-17-fluoro-4,6-dimethyl-13-(4-methyl-1,3-thiazol-5-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione.

Molecular Properties

Compound Name(4S,6R,7R)-17-fluoro-4,6-dimethyl-13-(4-methyl-1,3-thiazol-5-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
PubChem CID58457045
Molecular FormulaC23H21FN4O5S
Molecular Weight484.51 g/mol
Exact Mass484.12
IUPAC Name(4S,6R,7R)-17-fluoro-4,6-dimethyl-13-(4-methyl-1,3-thiazol-5-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
SMILESCc1ncsc1-c1noc2c(F)c3c(cc12)CC1(C(=O)CC(=O)NC1=O)[C@@H]1[C@@H](C)O[C@@H](C)CN31
InChIInChI=1S/C23H21FN4O5S/c1-9-7-28-18-12(4-13-17(20-10(2)25-8-34-20)27-33-19(13)16(18)24)6-23(21(28)11(3)32-9)14(29)5-15(30)26-22(23)31/h4,8-9,11,21H,5-7H2,1-3H3,(H,26,30,31)/t9-,11+,21-,23?/m0/s1
InChIKeyWSEMJPZIHNQADW-WLAFYEILSA-N
XLogP2.54
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,6R,7R)-17-fluoro-4,6-dimethyl-13-(4-methyl-1,3-thiazol-5-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6R,7R)-17-fluoro-4,6-dimethyl-13-(4-methyl-1,3-thiazol-5-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione?
The IUPAC name of (4S,6R,7R)-17-fluoro-4,6-dimethyl-13-(4-methyl-1,3-thiazol-5-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione (CID 58457045) is (4S,6R,7R)-17-fluoro-4,6-dimethyl-13-(4-methyl-1,3-thiazol-5-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione.
What is the SMILES notation for (4S,6R,7R)-17-fluoro-4,6-dimethyl-13-(4-methyl-1,3-thiazol-5-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione?
The canonical SMILES for (4S,6R,7R)-17-fluoro-4,6-dimethyl-13-(4-methyl-1,3-thiazol-5-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione is Cc1ncsc1-c1noc2c(F)c3c(cc12)CC1(C(=O)CC(=O)NC1=O)[C@@H]1[C@@H](C)O[C@@H](C)CN31.
What is the InChIKey of (4S,6R,7R)-17-fluoro-4,6-dimethyl-13-(4-methyl-1,3-thiazol-5-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione?
The InChIKey is WSEMJPZIHNQADW-WLAFYEILSA-N. The full InChI is InChI=1S/C23H21FN4O5S/c1-9-7-28-18-12(4-13-17(20-10(2)25-8-34-20)27-33-19(13)16(18)24)6-23(21(28)11(3)32-9)14(29)5-15(30)26-22(23)31/h4,8-9,11,21H,5-7H2,1-3H3,(H,26,30,31)/t9-,11+,21-,23?/m0/s1.
What are the key properties of (4S,6R,7R)-17-fluoro-4,6-dimethyl-13-(4-methyl-1,3-thiazol-5-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione?
(4S,6R,7R)-17-fluoro-4,6-dimethyl-13-(4-methyl-1,3-thiazol-5-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione has a molecular weight of 484.51 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,7R)-17-fluoro-4,6-dimethyl-13-(4-methyl-1,3-thiazol-5-yl)spiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione is sourced from PubChem (CID 58457045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).