3-[5-fluoro-6-[3-hydroxy-1-[[4-(5-methoxy-1,2-oxazol-3-yl)phenyl]methyl]-3-methylpiperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione

C31H31FN4O5 — CID 177017004

About 3-[5-fluoro-6-[3-hydroxy-1-[[4-(5-methoxy-1,2-oxazol-3-yl)phenyl]methyl]-3-methylpiperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione

3-[5-fluoro-6-[3-hydroxy-1-[[4-(5-methoxy-1,2-oxazol-3-yl)phenyl]methyl]-3-methylpiperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione (PubChem CID 177017004) has the molecular formula C31H31FN4O5 and a molecular weight of 558.61 g/mol. Its IUPAC name is 3-[5-fluoro-6-[3-hydroxy-1-[[4-(5-methoxy-1,2-oxazol-3-yl)phenyl]methyl]-3-methylpiperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-6-[3-hydroxy-1-[[4-(5-methoxy-1,2-oxazol-3-yl)phenyl]methyl]-3-methylpiperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
• PubChem CID: 177017004
• Molecular Formula: C31H31FN4O5
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.23
• IUPAC Name: 3-[5-fluoro-6-[3-hydroxy-1-[[4-(5-methoxy-1,2-oxazol-3-yl)phenyl]methyl]-3-methylpiperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione
• SMILES: COc1cc(-c2ccc(CN3CCC(c4ccc5ncc(C6CCC(=O)NC6=O)cc5c4F)C(C)(O)C3)cc2)no1
• InChI: InChI=1S/C31H31FN4O5/c1-31(39)17-36(16-18-3-5-19(6-4-18)26-14-28(40-2)41-35-26)12-11-24(31)22-7-9-25-23(29(22)32)13-20(15-33-25)21-8-10-27(37)34-30(21)38/h3-7,9,13-15,21,24,39H,8,10-12,16-17H2,1-2H3,(H,34,37,38)
• InChIKey: MODGAPWESOOYCN-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 117.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-6-[3-hydroxy-1-[[4-(5-methoxy-1,2-oxazol-3-yl)phenyl]methyl]-3-methylpiperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-6-[3-hydroxy-1-[[4-(5-methoxy-1,2-oxazol-3-yl)phenyl]methyl]-3-methylpiperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione (CID 177017004) is 3-[5-fluoro-6-[3-hydroxy-1-[[4-(5-methoxy-1,2-oxazol-3-yl)phenyl]methyl]-3-methylpiperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-fluoro-6-[3-hydroxy-1-[[4-(5-methoxy-1,2-oxazol-3-yl)phenyl]methyl]-3-methylpiperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-fluoro-6-[3-hydroxy-1-[[4-(5-methoxy-1,2-oxazol-3-yl)phenyl]methyl]-3-methylpiperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione is COc1cc(-c2ccc(CN3CCC(c4ccc5ncc(C6CCC(=O)NC6=O)cc5c4F)C(C)(O)C3)cc2)no1.

What is the InChIKey of 3-[5-fluoro-6-[3-hydroxy-1-[[4-(5-methoxy-1,2-oxazol-3-yl)phenyl]methyl]-3-methylpiperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?

The InChIKey is MODGAPWESOOYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O5/c1-31(39)17-36(16-18-3-5-19(6-4-18)26-14-28(40-2)41-35-26)12-11-24(31)22-7-9-25-23(29(22)32)13-20(15-33-25)21-8-10-27(37)34-30(21)38/h3-7,9,13-15,21,24,39H,8,10-12,16-17H2,1-2H3,(H,34,37,38).

What are the key properties of 3-[5-fluoro-6-[3-hydroxy-1-[[4-(5-methoxy-1,2-oxazol-3-yl)phenyl]methyl]-3-methylpiperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione?

3-[5-fluoro-6-[3-hydroxy-1-[[4-(5-methoxy-1,2-oxazol-3-yl)phenyl]methyl]-3-methylpiperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione has a molecular weight of 558.61 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-6-[3-hydroxy-1-[[4-(5-methoxy-1,2-oxazol-3-yl)phenyl]methyl]-3-methylpiperidin-4-yl]quinolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177017004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).