3-[5-[4-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C38H42FN7O7S — CID 156517389

About 3-[5-[4-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[4-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 156517389) has the molecular formula C38H42FN7O7S and a molecular weight of 759.86 g/mol. Its IUPAC name is 3-[5-[4-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 156517389
• Molecular Formula: C38H42FN7O7S
• Molecular Weight: 759.86 g/mol
• Exact Mass: 759.29
• IUPAC Name: 3-[5-[4-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(CC(=O)N4CCC[C@@H](COc5ccc6cc(O)c(N7CC(=O)NS7)c(F)c6c5)C4)CC3)cc21
• InChI: InChI=1S/C38H42FN7O7S/c1-42-30-17-25(5-7-28(30)46(38(42)52)29-8-9-32(48)40-37(29)51)43-13-10-22(11-14-43)15-34(50)44-12-2-3-23(19-44)21-53-26-6-4-24-16-31(47)36(35(39)27(24)18-26)45-20-33(49)41-54-45/h4-7,16-18,22-23,29,47H,2-3,8-15,19-21H2,1H3,(H,41,49)(H,40,48,51)/t23-,29?/m1/s1
• InChIKey: UFWPPSYAZZFZOW-WIZGVZBGSA-N
• XLogP: 3.74
• TPSA: 158.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.86
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 156517389) is 3-[5-[4-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(CC(=O)N4CCC[C@@H](COc5ccc6cc(O)c(N7CC(=O)NS7)c(F)c6c5)C4)CC3)cc21.

What is the InChIKey of 3-[5-[4-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is UFWPPSYAZZFZOW-WIZGVZBGSA-N. The full InChI is InChI=1S/C38H42FN7O7S/c1-42-30-17-25(5-7-28(30)46(38(42)52)29-8-9-32(48)40-37(29)51)43-13-10-22(11-14-43)15-34(50)44-12-2-3-23(19-44)21-53-26-6-4-24-16-31(47)36(35(39)27(24)18-26)45-20-33(49)41-54-45/h4-7,16-18,22-23,29,47H,2-3,8-15,19-21H2,1H3,(H,41,49)(H,40,48,51)/t23-,29?/m1/s1.

What are the key properties of 3-[5-[4-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[4-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 759.86 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[2-[(3R)-3-[[8-fluoro-6-hydroxy-7-(4-oxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxymethyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 156517389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).