N-[1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C47H43FN4O8 — CID 10033331

About N-[1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 10033331) has the molecular formula C47H43FN4O8 and a molecular weight of 810.88 g/mol. Its IUPAC name is N-[1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 10033331
• Molecular Formula: C47H43FN4O8
• Molecular Weight: 810.88 g/mol
• Exact Mass: 810.31
• IUPAC Name: N-[1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: COC1(O[C@@H]2[C@H](OC3(c4ccccc4)c4ccccc4Oc4ccccc43)[C@@H](CO)O[C@H]2n2ccc(NC(=O)c3ccccc3)nc2=O)CCN(c2ccccc2F)CC1
• InChI: InChI=1S/C47H43FN4O8/c1-56-46(25-28-51(29-26-46)36-21-11-10-20-35(36)48)59-42-41(39(30-53)58-44(42)52-27-24-40(50-45(52)55)49-43(54)31-14-4-2-5-15-31)60-47(32-16-6-3-7-17-32)33-18-8-12-22-37(33)57-38-23-13-9-19-34(38)47/h2-24,27,39,41-42,44,53H,25-26,28-30H2,1H3,(H,49,50,54,55)/t39-,41-,42-,44-/m1/s1
• InChIKey: KANUCACJNYDJIW-FTSGSHNMSA-N
• XLogP: 7.04
• TPSA: 133.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.88
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 10033331) is N-[1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is COC1(O[C@@H]2[C@H](OC3(c4ccccc4)c4ccccc4Oc4ccccc43)[C@@H](CO)O[C@H]2n2ccc(NC(=O)c3ccccc3)nc2=O)CCN(c2ccccc2F)CC1.

What is the InChIKey of N-[1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is KANUCACJNYDJIW-FTSGSHNMSA-N. The full InChI is InChI=1S/C47H43FN4O8/c1-56-46(25-28-51(29-26-46)36-21-11-10-20-35(36)48)59-42-41(39(30-53)58-44(42)52-27-24-40(50-45(52)55)49-43(54)31-14-4-2-5-15-31)60-47(32-16-6-3-7-17-32)33-18-8-12-22-37(33)57-38-23-13-9-19-34(38)47/h2-24,27,39,41-42,44,53H,25-26,28-30H2,1H3,(H,49,50,54,55)/t39-,41-,42-,44-/m1/s1.

What are the key properties of N-[1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 810.88 g/mol, XLogP of 7.04, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 10033331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).