5-amino-6-chloro-8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

C22H24ClFN2O4 — CID 23207702

About 5-amino-6-chloro-8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

5-amino-6-chloro-8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (PubChem CID 23207702) has the molecular formula C22H24ClFN2O4 and a molecular weight of 434.90 g/mol. Its IUPAC name is 5-amino-6-chloro-8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-6-chloro-8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
• PubChem CID: 23207702
• Molecular Formula: C22H24ClFN2O4
• Molecular Weight: 434.90 g/mol
• Exact Mass: 434.14
• IUPAC Name: 5-amino-6-chloro-8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
• SMILES: Nc1c(Cl)cc(CC2CCN(Cc3ccc(F)cc3)CC2)c2c1OC(C(=O)O)CO2
• InChI: InChI=1S/C22H24ClFN2O4/c23-17-10-15(20-21(19(17)25)30-18(12-29-20)22(27)28)9-13-5-7-26(8-6-13)11-14-1-3-16(24)4-2-14/h1-4,10,13,18H,5-9,11-12,25H2,(H,27,28)
• InChIKey: QGMOSXXGBAOGMP-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 85.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.90
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?

The IUPAC name of 5-amino-6-chloro-8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (CID 23207702) is 5-amino-6-chloro-8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.

What is the SMILES notation for 5-amino-6-chloro-8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?

The canonical SMILES for 5-amino-6-chloro-8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is Nc1c(Cl)cc(CC2CCN(Cc3ccc(F)cc3)CC2)c2c1OC(C(=O)O)CO2.

What is the InChIKey of 5-amino-6-chloro-8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?

The InChIKey is QGMOSXXGBAOGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O4/c23-17-10-15(20-21(19(17)25)30-18(12-29-20)22(27)28)9-13-5-7-26(8-6-13)11-14-1-3-16(24)4-2-14/h1-4,10,13,18H,5-9,11-12,25H2,(H,27,28).

What are the key properties of 5-amino-6-chloro-8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?

5-amino-6-chloro-8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid has a molecular weight of 434.90 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-chloro-8-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is sourced from PubChem (CID 23207702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).