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

C47H43FN4O8 — CID 10373209

IUPACN-[1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCOC1(O[C@@H]2[C@H](O)[C@@H](COC3(c4ccccc4)c4ccccc4Oc4ccccc43)O[C@H]2n2ccc(NC(=O)c3ccccc3)nc2=O)CCN(c2ccccc2F)CC1
InChIInChI=1S/C47H43FN4O8/c1-56-46(25-28-51(29-26-46)36-21-11-10-20-35(36)48)60-42-41(53)39(59-44(42)52-27-24-40(50-45(52)55)49-43(54)31-14-4-2-5-15-31)30-57-47(32-16-6-3-7-17-32)33-18-8-12-22-37(33)58-38-23-13-9-19-34(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
InChIKeyBTUVNNSHXZWQQN-FTSGSHNMSA-N
MW810.88 g/mol
LogP7.04
Rot. Bonds11

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

N-[1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 10373209) 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-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID10373209
Molecular FormulaC47H43FN4O8
Molecular Weight810.88 g/mol
Exact Mass810.31
IUPAC NameN-[1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCOC1(O[C@@H]2[C@H](O)[C@@H](COC3(c4ccccc4)c4ccccc4Oc4ccccc43)O[C@H]2n2ccc(NC(=O)c3ccccc3)nc2=O)CCN(c2ccccc2F)CC1
InChIInChI=1S/C47H43FN4O8/c1-56-46(25-28-51(29-26-46)36-21-11-10-20-35(36)48)60-42-41(53)39(59-44(42)52-27-24-40(50-45(52)55)49-43(54)31-14-4-2-5-15-31)30-57-47(32-16-6-3-7-17-32)33-18-8-12-22-37(33)58-38-23-13-9-19-34(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
InChIKeyBTUVNNSHXZWQQN-FTSGSHNMSA-N
XLogP7.04
TPSA133.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.88
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-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-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 10373209) is N-[1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-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-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-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-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is COC1(O[C@@H]2[C@H](O)[C@@H](COC3(c4ccccc4)c4ccccc4Oc4ccccc43)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-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is BTUVNNSHXZWQQN-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)60-42-41(53)39(59-44(42)52-27-24-40(50-45(52)55)49-43(54)31-14-4-2-5-15-31)30-57-47(32-16-6-3-7-17-32)33-18-8-12-22-37(33)58-38-23-13-9-19-34(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-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-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-4-hydroxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 10373209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).