5-[(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-carbonitrile

C23H18FN5O5S — CID 58457046

IUPAC5-[(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-carbonitrile
SMILESC[C@@H]1CN2c3c(cc4c(-c5scnc5C#N)noc4c3F)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H18FN5O5S/c1-9-7-29-18-11(5-23(21(29)10(2)33-9)14(30)4-15(31)27-22(23)32)3-12-17(28-34-19(12)16(18)24)20-13(6-25)26-8-35-20/h3,8-10,21H,4-5,7H2,1-2H3,(H,27,31,32)/t9-,10+,21-,23?/m1/s1
InChIKeyZBYJAGCPSKROOT-MLEGXTESSA-N
MW495.49 g/mol
LogP2.10
Rot. Bonds1

About 5-[(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-carbonitrile

5-[(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-carbonitrile (PubChem CID 58457046) has the molecular formula C23H18FN5O5S and a molecular weight of 495.49 g/mol. Its IUPAC name is 5-[(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-carbonitrile.

Molecular Properties

Compound Name5-[(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-carbonitrile
PubChem CID58457046
Molecular FormulaC23H18FN5O5S
Molecular Weight495.49 g/mol
Exact Mass495.10
IUPAC Name5-[(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-carbonitrile
SMILESC[C@@H]1CN2c3c(cc4c(-c5scnc5C#N)noc4c3F)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H18FN5O5S/c1-9-7-29-18-11(5-23(21(29)10(2)33-9)14(30)4-15(31)27-22(23)32)3-12-17(28-34-19(12)16(18)24)20-13(6-25)26-8-35-20/h3,8-10,21H,4-5,7H2,1-2H3,(H,27,31,32)/t9-,10+,21-,23?/m1/s1
InChIKeyZBYJAGCPSKROOT-MLEGXTESSA-N
XLogP2.10
TPSA138.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[(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-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(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-carbonitrile?
The IUPAC name of 5-[(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-carbonitrile (CID 58457046) is 5-[(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-carbonitrile.
What is the SMILES notation for 5-[(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-carbonitrile?
The canonical SMILES for 5-[(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-carbonitrile is C[C@@H]1CN2c3c(cc4c(-c5scnc5C#N)noc4c3F)CC3(C(=O)CC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of 5-[(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-carbonitrile?
The InChIKey is ZBYJAGCPSKROOT-MLEGXTESSA-N. The full InChI is InChI=1S/C23H18FN5O5S/c1-9-7-29-18-11(5-23(21(29)10(2)33-9)14(30)4-15(31)27-22(23)32)3-12-17(28-34-19(12)16(18)24)20-13(6-25)26-8-35-20/h3,8-10,21H,4-5,7H2,1-2H3,(H,27,31,32)/t9-,10+,21-,23?/m1/s1.
What are the key properties of 5-[(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-carbonitrile?
5-[(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-carbonitrile has a molecular weight of 495.49 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(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-carbonitrile is sourced from PubChem (CID 58457046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).