(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[2-(1,3-thiazol-2-yl)ethyl]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

C24H23FN4O5S — CID 58457098

IUPAC(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[2-(1,3-thiazol-2-yl)ethyl]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
SMILESC[C@@H]1CN2c3c(cc4c(CCc5nccs5)noc4c3F)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C24H23FN4O5S/c1-11-10-29-20-13(9-24(22(29)12(2)33-11)16(30)8-17(31)27-23(24)32)7-14-15(28-34-21(14)19(20)25)3-4-18-26-5-6-35-18/h5-7,11-12,22H,3-4,8-10H2,1-2H3,(H,27,31,32)/t11-,12+,22-,24?/m1/s1
InChIKeyITBXHAFQEZBMLT-ORTOMEQGSA-N
MW498.54 g/mol
LogP2.35
Rot. Bonds3

About (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[2-(1,3-thiazol-2-yl)ethyl]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

(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[2-(1,3-thiazol-2-yl)ethyl]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 58457098) has the molecular formula C24H23FN4O5S and a molecular weight of 498.54 g/mol. Its IUPAC name is (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[2-(1,3-thiazol-2-yl)ethyl]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(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[2-(1,3-thiazol-2-yl)ethyl]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 CID58457098
Molecular FormulaC24H23FN4O5S
Molecular Weight498.54 g/mol
Exact Mass498.14
IUPAC Name(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[2-(1,3-thiazol-2-yl)ethyl]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
SMILESC[C@@H]1CN2c3c(cc4c(CCc5nccs5)noc4c3F)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C24H23FN4O5S/c1-11-10-29-20-13(9-24(22(29)12(2)33-11)16(30)8-17(31)27-23(24)32)7-14-15(28-34-21(14)19(20)25)3-4-18-26-5-6-35-18/h5-7,11-12,22H,3-4,8-10H2,1-2H3,(H,27,31,32)/t11-,12+,22-,24?/m1/s1
InChIKeyITBXHAFQEZBMLT-ORTOMEQGSA-N
XLogP2.35
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 52.35
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 (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[2-(1,3-thiazol-2-yl)ethyl]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 (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[2-(1,3-thiazol-2-yl)ethyl]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 (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[2-(1,3-thiazol-2-yl)ethyl]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 58457098) is (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[2-(1,3-thiazol-2-yl)ethyl]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 (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[2-(1,3-thiazol-2-yl)ethyl]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 (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[2-(1,3-thiazol-2-yl)ethyl]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 C[C@@H]1CN2c3c(cc4c(CCc5nccs5)noc4c3F)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[2-(1,3-thiazol-2-yl)ethyl]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 ITBXHAFQEZBMLT-ORTOMEQGSA-N. The full InChI is InChI=1S/C24H23FN4O5S/c1-11-10-29-20-13(9-24(22(29)12(2)33-11)16(30)8-17(31)27-23(24)32)7-14-15(28-34-21(14)19(20)25)3-4-18-26-5-6-35-18/h5-7,11-12,22H,3-4,8-10H2,1-2H3,(H,27,31,32)/t11-,12+,22-,24?/m1/s1.
What are the key properties of (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[2-(1,3-thiazol-2-yl)ethyl]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?
(4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[2-(1,3-thiazol-2-yl)ethyl]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 498.54 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7S)-17-fluoro-4,6-dimethyl-13-[2-(1,3-thiazol-2-yl)ethyl]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 58457098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).