[(1R,2R)-2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrochloride

C29H39ClFNO5 — CID 67917308

About [(1R,2R)-2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrochloride

[(1R,2R)-2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrochloride (PubChem CID 67917308) has the molecular formula C29H39ClFNO5 and a molecular weight of 536.08 g/mol. Its IUPAC name is [(1R,2R)-2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrochloride.

Molecular Properties

• Compound Name: [(1R,2R)-2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrochloride
• PubChem CID: 67917308
• Molecular Formula: C29H39ClFNO5
• Molecular Weight: 536.08 g/mol
• Exact Mass: 535.25
• IUPAC Name: [(1R,2R)-2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrochloride
• SMILES: COCC(=O)O[C@@]1(CCNCCCc2ccc3c(c2)OCCO3)CCc2cc(F)ccc2[C@H]1C(C)C.Cl
• InChI: InChI=1S/C29H38FNO5.ClH/c1-20(2)28-24-8-7-23(30)18-22(24)10-11-29(28,36-27(32)19-33-3)12-14-31-13-4-5-21-6-9-25-26(17-21)35-16-15-34-25;/h6-9,17-18,20,28,31H,4-5,10-16,19H2,1-3H3;1H/t28-,29-;/m1./s1
• InChIKey: JSZSTPHLRFHDSB-PQQSRXGVSA-N
• XLogP: 5.25
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.08
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrochloride?

The IUPAC name of [(1R,2R)-2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrochloride (CID 67917308) is [(1R,2R)-2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrochloride.

What is the SMILES notation for [(1R,2R)-2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrochloride?

The canonical SMILES for [(1R,2R)-2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrochloride is COCC(=O)O[C@@]1(CCNCCCc2ccc3c(c2)OCCO3)CCc2cc(F)ccc2[C@H]1C(C)C.Cl.

What is the InChIKey of [(1R,2R)-2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrochloride?

The InChIKey is JSZSTPHLRFHDSB-PQQSRXGVSA-N. The full InChI is InChI=1S/C29H38FNO5.ClH/c1-20(2)28-24-8-7-23(30)18-22(24)10-11-29(28,36-27(32)19-33-3)12-14-31-13-4-5-21-6-9-25-26(17-21)35-16-15-34-25;/h6-9,17-18,20,28,31H,4-5,10-16,19H2,1-3H3;1H/t28-,29-;/m1./s1.

What are the key properties of [(1R,2R)-2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrochloride?

[(1R,2R)-2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrochloride has a molecular weight of 536.08 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-2-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrochloride is sourced from PubChem (CID 67917308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).