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

C40H38FN3O8 — CID 10055570

IUPAC1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCOC1(O[C@@H]2[C@H](OC3(c4ccccc4)c4ccccc4Oc4ccccc43)[C@@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)CCN(c2ccccc2F)CC1
InChIInChI=1S/C40H38FN3O8/c1-48-39(20-23-43(24-21-39)30-16-8-7-15-29(30)41)51-36-35(33(25-45)50-37(36)44-22-19-34(46)42-38(44)47)52-40(26-11-3-2-4-12-26)27-13-5-9-17-31(27)49-32-18-10-6-14-28(32)40/h2-19,22,33,35-37,45H,20-21,23-25H2,1H3,(H,42,46,47)/t33-,35-,36-,37-/m1/s1
InChIKeyRZIIEVDDEUKTFK-UMHCDNJCSA-N
MW707.76 g/mol
LogP5.08
Rot. Bonds9

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

1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 10055570) has the molecular formula C40H38FN3O8 and a molecular weight of 707.76 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID10055570
Molecular FormulaC40H38FN3O8
Molecular Weight707.76 g/mol
Exact Mass707.26
IUPAC Name1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESCOC1(O[C@@H]2[C@H](OC3(c4ccccc4)c4ccccc4Oc4ccccc43)[C@@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)CCN(c2ccccc2F)CC1
InChIInChI=1S/C40H38FN3O8/c1-48-39(20-23-43(24-21-39)30-16-8-7-15-29(30)41)51-36-35(33(25-45)50-37(36)44-22-19-34(46)42-38(44)47)52-40(26-11-3-2-4-12-26)27-13-5-9-17-31(27)49-32-18-10-6-14-28(32)40/h2-19,22,33,35-37,45H,20-21,23-25H2,1H3,(H,42,46,47)/t33-,35-,36-,37-/m1/s1
InChIKeyRZIIEVDDEUKTFK-UMHCDNJCSA-N
XLogP5.08
TPSA124.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.76
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]pyrimidine-2,4-dione (CID 10055570) is 1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]pyrimidine-2,4-dione is COC1(O[C@@H]2[C@H](OC3(c4ccccc4)c4ccccc4Oc4ccccc43)[C@@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is RZIIEVDDEUKTFK-UMHCDNJCSA-N. The full InChI is InChI=1S/C40H38FN3O8/c1-48-39(20-23-43(24-21-39)30-16-8-7-15-29(30)41)51-36-35(33(25-45)50-37(36)44-22-19-34(46)42-38(44)47)52-40(26-11-3-2-4-12-26)27-13-5-9-17-31(27)49-32-18-10-6-14-28(32)40/h2-19,22,33,35-37,45H,20-21,23-25H2,1H3,(H,42,46,47)/t33-,35-,36-,37-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 707.76 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-5-(hydroxymethyl)-4-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 10055570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).