ethane;1-[(6S,7S)-17-fluoro-6-methyl-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-carbonyl]azetidine-3-carbonitrile

C25H26FN5O6 — CID 160882824

About ethane;1-[(6S,7S)-17-fluoro-6-methyl-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-carbonyl]azetidine-3-carbonitrile

ethane;1-[(6S,7S)-17-fluoro-6-methyl-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-carbonyl]azetidine-3-carbonitrile (PubChem CID 160882824) has the molecular formula C25H26FN5O6 and a molecular weight of 511.51 g/mol. Its IUPAC name is ethane;1-[(6S,7S)-17-fluoro-6-methyl-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-carbonyl]azetidine-3-carbonitrile.

Molecular Properties

• Compound Name: ethane;1-[(6S,7S)-17-fluoro-6-methyl-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-carbonyl]azetidine-3-carbonitrile
• PubChem CID: 160882824
• Molecular Formula: C25H26FN5O6
• Molecular Weight: 511.51 g/mol
• Exact Mass: 511.19
• IUPAC Name: ethane;1-[(6S,7S)-17-fluoro-6-methyl-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-carbonyl]azetidine-3-carbonitrile
• SMILES: CC.C[C@@H]1OCCN2c3c(cc4c(C(=O)N5CC(C#N)C5)noc4c3F)CC3(C(=O)CC(=O)NC3=O)[C@@H]12
• InChI: InChI=1S/C23H20FN5O6.C2H6/c1-10-20-23(14(30)5-15(31)26-22(23)33)6-12-4-13-17(21(32)28-8-11(7-25)9-28)27-35-19(13)16(24)18(12)29(20)2-3-34-10;1-2/h4,10-11,20H,2-3,5-6,8-9H2,1H3,(H,26,31,33);1-2H3/t10-,20+,23?;/m0./s1
• InChIKey: SNGHBURLUTXGMV-CEXQEUGMSA-N
• XLogP: 1.34
• TPSA: 145.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.51
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(6S,7S)-17-fluoro-6-methyl-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-carbonyl]azetidine-3-carbonitrile?

The IUPAC name of ethane;1-[(6S,7S)-17-fluoro-6-methyl-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-carbonyl]azetidine-3-carbonitrile (CID 160882824) is ethane;1-[(6S,7S)-17-fluoro-6-methyl-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-carbonyl]azetidine-3-carbonitrile.

What is the SMILES notation for ethane;1-[(6S,7S)-17-fluoro-6-methyl-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-carbonyl]azetidine-3-carbonitrile?

The canonical SMILES for ethane;1-[(6S,7S)-17-fluoro-6-methyl-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-carbonyl]azetidine-3-carbonitrile is CC.C[C@@H]1OCCN2c3c(cc4c(C(=O)N5CC(C#N)C5)noc4c3F)CC3(C(=O)CC(=O)NC3=O)[C@@H]12.

What is the InChIKey of ethane;1-[(6S,7S)-17-fluoro-6-methyl-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-carbonyl]azetidine-3-carbonitrile?

The InChIKey is SNGHBURLUTXGMV-CEXQEUGMSA-N. The full InChI is InChI=1S/C23H20FN5O6.C2H6/c1-10-20-23(14(30)5-15(31)26-22(23)33)6-12-4-13-17(21(32)28-8-11(7-25)9-28)27-35-19(13)16(24)18(12)29(20)2-3-34-10;1-2/h4,10-11,20H,2-3,5-6,8-9H2,1H3,(H,26,31,33);1-2H3/t10-,20+,23?;/m0./s1.

What are the key properties of ethane;1-[(6S,7S)-17-fluoro-6-methyl-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-carbonyl]azetidine-3-carbonitrile?

ethane;1-[(6S,7S)-17-fluoro-6-methyl-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-carbonyl]azetidine-3-carbonitrile has a molecular weight of 511.51 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[(6S,7S)-17-fluoro-6-methyl-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-carbonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 160882824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).