1-[[6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride

C₂₅H₂₉ClFNO₃ — CID 57395261

About 1-[[6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride

1-[[6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride (PubChem CID 57395261) has the molecular formula C₂₅H₂₉ClFNO₃ and a molecular weight of 445.96 g/mol. Its IUPAC name is 1-[[6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[[6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
• PubChem CID: 57395261
• Molecular Formula: C₂₅H₂₉ClFNO₃
• Molecular Weight: 445.96 g/mol
• Exact Mass: 445.18
• IUPAC Name: 1-[[6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
• SMILES: CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3ccccc3F)ccc21.Cl
• InChI: InChI=1S/C25H28FNO3.ClH/c1-17-20(14-27-15-21(16-27)25(28)29)9-8-19-13-22(10-11-23(17)19)30-12-4-6-18-5-2-3-7-24(18)26;/h2-3,5,7,10-11,13,21H,4,6,8-9,12,14-16H2,1H3,(H,28,29);1H
• InChIKey: IZIVCNHGDOYWII-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.96
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?

The IUPAC name of 1-[[6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride (CID 57395261) is 1-[[6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-[[6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[[6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride is CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3ccccc3F)ccc21.Cl.

What is the InChIKey of 1-[[6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?

The InChIKey is IZIVCNHGDOYWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO3.ClH/c1-17-20(14-27-15-21(16-27)25(28)29)9-8-19-13-22(10-11-23(17)19)30-12-4-6-18-5-2-3-7-24(18)26;/h2-3,5,7,10-11,13,21H,4,6,8-9,12,14-16H2,1H3,(H,28,29);1H.

What are the key properties of 1-[[6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?

1-[[6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride has a molecular weight of 445.96 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 57395261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 57395261 — identifiers, structure, computed properties (public domain)

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