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

C29H39ClFNO5 — CID 67917307

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

[(1R,2R)-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrochloride (PubChem CID 67917307) has the molecular formula C29H39ClFNO5 and a molecular weight of 536.08 g/mol. Its IUPAC name is [(1R,2R)-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrochloride
• PubChem CID: 67917307
• Molecular Formula: C29H39ClFNO5
• Molecular Weight: 536.08 g/mol
• Exact Mass: 535.25
• IUPAC Name: [(1R,2R)-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrochloride
• SMILES: COCC(=O)O[C@@]1(CCN(C)CCc2ccc3c(c2)OCCO3)CCc2cc(F)ccc2[C@H]1C(C)C.Cl
• InChI: InChI=1S/C29H38FNO5.ClH/c1-20(2)28-24-7-6-23(30)18-22(24)9-11-29(28,36-27(32)19-33-4)12-14-31(3)13-10-21-5-8-25-26(17-21)35-16-15-34-25;/h5-8,17-18,20,28H,9-16,19H2,1-4H3;1H/t28-,29-;/m1./s1
• InChIKey: MNMGCXNUKJKVRN-PQQSRXGVSA-N
• XLogP: 5.20
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.08
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrochloride (CID 67917307) is [(1R,2R)-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrochloride is COCC(=O)O[C@@]1(CCN(C)CCc2ccc3c(c2)OCCO3)CCc2cc(F)ccc2[C@H]1C(C)C.Cl.

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

The InChIKey is MNMGCXNUKJKVRN-PQQSRXGVSA-N. The full InChI is InChI=1S/C29H38FNO5.ClH/c1-20(2)28-24-7-6-23(30)18-22(24)9-11-29(28,36-27(32)19-33-4)12-14-31(3)13-10-21-5-8-25-26(17-21)35-16-15-34-25;/h5-8,17-18,20,28H,9-16,19H2,1-4H3;1H/t28-,29-;/m1./s1.

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

[(1R,2R)-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]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 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;hydrochloride is sourced from PubChem (CID 67917307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).