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

C25H23FN4O7S — CID 58457015

IUPACethyl 2-[(4R,6S,7S)-17-fluoro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-13-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2noc3c(F)c4c(cc23)CC2(C(=O)CC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1
InChIInChI=1S/C25H23FN4O7S/c1-4-35-23(33)14-9-38-22(27-14)18-13-5-12-7-25(15(31)6-16(32)28-24(25)34)21-11(3)36-10(2)8-30(21)19(12)17(26)20(13)37-29-18/h5,9-11,21H,4,6-8H2,1-3H3,(H,28,32,34)/t10-,11+,21-,25?/m1/s1
InChIKeyJEQCABDSEJFJCP-FGNSYAIOSA-N
MW542.55 g/mol
LogP2.41
Rot. Bonds3

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

ethyl 2-[(4R,6S,7S)-17-fluoro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-13-yl]-1,3-thiazole-4-carboxylate (PubChem CID 58457015) has the molecular formula C25H23FN4O7S and a molecular weight of 542.55 g/mol. Its IUPAC name is ethyl 2-[(4R,6S,7S)-17-fluoro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-13-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4R,6S,7S)-17-fluoro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-13-yl]-1,3-thiazole-4-carboxylate
PubChem CID58457015
Molecular FormulaC25H23FN4O7S
Molecular Weight542.55 g/mol
Exact Mass542.13
IUPAC Nameethyl 2-[(4R,6S,7S)-17-fluoro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-13-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2noc3c(F)c4c(cc23)CC2(C(=O)CC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1
InChIInChI=1S/C25H23FN4O7S/c1-4-35-23(33)14-9-38-22(27-14)18-13-5-12-7-25(15(31)6-16(32)28-24(25)34)21-11(3)36-10(2)8-30(21)19(12)17(26)20(13)37-29-18/h5,9-11,21H,4,6-8H2,1-3H3,(H,28,32,34)/t10-,11+,21-,25?/m1/s1
InChIKeyJEQCABDSEJFJCP-FGNSYAIOSA-N
XLogP2.41
TPSA140.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.55
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R,6S,7S)-17-fluoro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-13-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(4R,6S,7S)-17-fluoro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-13-yl]-1,3-thiazole-4-carboxylate (CID 58457015) is ethyl 2-[(4R,6S,7S)-17-fluoro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-13-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4R,6S,7S)-17-fluoro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-13-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(4R,6S,7S)-17-fluoro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-13-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2noc3c(F)c4c(cc23)CC2(C(=O)CC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1.
What is the InChIKey of ethyl 2-[(4R,6S,7S)-17-fluoro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-13-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is JEQCABDSEJFJCP-FGNSYAIOSA-N. The full InChI is InChI=1S/C25H23FN4O7S/c1-4-35-23(33)14-9-38-22(27-14)18-13-5-12-7-25(15(31)6-16(32)28-24(25)34)21-11(3)36-10(2)8-30(21)19(12)17(26)20(13)37-29-18/h5,9-11,21H,4,6-8H2,1-3H3,(H,28,32,34)/t10-,11+,21-,25?/m1/s1.
What are the key properties of ethyl 2-[(4R,6S,7S)-17-fluoro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-13-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(4R,6S,7S)-17-fluoro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-13-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 542.55 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R,6S,7S)-17-fluoro-4,6-dimethyl-2',4',6'-trioxospiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-13-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58457015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).