(3R)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C25H26ClFN2O6 — CID 155717054

About (3R)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 155717054) has the molecular formula C25H26ClFN2O6 and a molecular weight of 504.94 g/mol. Its IUPAC name is (3R)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 155717054
• Molecular Formula: C25H26ClFN2O6
• Molecular Weight: 504.94 g/mol
• Exact Mass: 504.15
• IUPAC Name: (3R)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: O=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)[C@H]3COc4ccccc4O3)(CC1)[C@H](O)C2
• InChI: InChI=1S/C25H26ClFN2O6/c26-16-6-5-15(11-17(16)27)33-14-22(31)28-24-7-9-25(10-8-24,21(30)12-24)29-23(32)20-13-34-18-3-1-2-4-19(18)35-20/h1-6,11,20-21,30H,7-10,12-14H2,(H,28,31)(H,29,32)/t20-,21-,24?,25?/m1/s1
• InChIKey: CQMHHWLGNZVFTA-AGYDLCDTSA-N
• XLogP: 2.75
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.94
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3R)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 155717054) is (3R)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3R)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3R)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)[C@H]3COc4ccccc4O3)(CC1)[C@H](O)C2.

What is the InChIKey of (3R)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is CQMHHWLGNZVFTA-AGYDLCDTSA-N. The full InChI is InChI=1S/C25H26ClFN2O6/c26-16-6-5-15(11-17(16)27)33-14-22(31)28-24-7-9-25(10-8-24,21(30)12-24)29-23(32)20-13-34-18-3-1-2-4-19(18)35-20/h1-6,11,20-21,30H,7-10,12-14H2,(H,28,31)(H,29,32)/t20-,21-,24?,25?/m1/s1.

What are the key properties of (3R)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3R)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 504.94 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 155717054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).