(1R,2R)-2-[2-[3-(3,4-dimethoxyphenyl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol

C27H38FNO3 — CID 22844540

About (1R,2R)-2-[2-[3-(3,4-dimethoxyphenyl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol

(1R,2R)-2-[2-[3-(3,4-dimethoxyphenyl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol (PubChem CID 22844540) has the molecular formula C27H38FNO3 and a molecular weight of 443.60 g/mol. Its IUPAC name is (1R,2R)-2-[2-[3-(3,4-dimethoxyphenyl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol.

Molecular Properties

• Compound Name: (1R,2R)-2-[2-[3-(3,4-dimethoxyphenyl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol
• PubChem CID: 22844540
• Molecular Formula: C27H38FNO3
• Molecular Weight: 443.60 g/mol
• Exact Mass: 443.28
• IUPAC Name: (1R,2R)-2-[2-[3-(3,4-dimethoxyphenyl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol
• SMILES: COc1ccc(CCCN(C)CC[C@]2(O)CCc3cc(F)ccc3[C@H]2C(C)C)cc1OC
• InChI: InChI=1S/C27H38FNO3/c1-19(2)26-23-10-9-22(28)18-21(23)12-13-27(26,30)14-16-29(3)15-6-7-20-8-11-24(31-4)25(17-20)32-5/h8-11,17-19,26,30H,6-7,12-16H2,1-5H3/t26-,27-/m1/s1
• InChIKey: UDQFGALAHMZGSA-KAYWLYCHSA-N
• XLogP: 5.21
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.60
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-[2-[3-(3,4-dimethoxyphenyl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol?

The IUPAC name of (1R,2R)-2-[2-[3-(3,4-dimethoxyphenyl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol (CID 22844540) is (1R,2R)-2-[2-[3-(3,4-dimethoxyphenyl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol.

What is the SMILES notation for (1R,2R)-2-[2-[3-(3,4-dimethoxyphenyl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol?

The canonical SMILES for (1R,2R)-2-[2-[3-(3,4-dimethoxyphenyl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol is COc1ccc(CCCN(C)CC[C@]2(O)CCc3cc(F)ccc3[C@H]2C(C)C)cc1OC.

What is the InChIKey of (1R,2R)-2-[2-[3-(3,4-dimethoxyphenyl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol?

The InChIKey is UDQFGALAHMZGSA-KAYWLYCHSA-N. The full InChI is InChI=1S/C27H38FNO3/c1-19(2)26-23-10-9-22(28)18-21(23)12-13-27(26,30)14-16-29(3)15-6-7-20-8-11-24(31-4)25(17-20)32-5/h8-11,17-19,26,30H,6-7,12-16H2,1-5H3/t26-,27-/m1/s1.

What are the key properties of (1R,2R)-2-[2-[3-(3,4-dimethoxyphenyl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol?

(1R,2R)-2-[2-[3-(3,4-dimethoxyphenyl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol has a molecular weight of 443.60 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-2-[2-[3-(3,4-dimethoxyphenyl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol is sourced from PubChem (CID 22844540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).