(1S,2S)-6-fluoro-2-[2-[methyl-[2-(2,4,6-trimethoxyphenyl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol

C27H38FNO4 — CID 70446164

About (1S,2S)-6-fluoro-2-[2-[methyl-[2-(2,4,6-trimethoxyphenyl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol

(1S,2S)-6-fluoro-2-[2-[methyl-[2-(2,4,6-trimethoxyphenyl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol (PubChem CID 70446164) has the molecular formula C27H38FNO4 and a molecular weight of 459.60 g/mol. Its IUPAC name is (1S,2S)-6-fluoro-2-[2-[methyl-[2-(2,4,6-trimethoxyphenyl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol.

Molecular Properties

• Compound Name: (1S,2S)-6-fluoro-2-[2-[methyl-[2-(2,4,6-trimethoxyphenyl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol
• PubChem CID: 70446164
• Molecular Formula: C27H38FNO4
• Molecular Weight: 459.60 g/mol
• Exact Mass: 459.28
• IUPAC Name: (1S,2S)-6-fluoro-2-[2-[methyl-[2-(2,4,6-trimethoxyphenyl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol
• SMILES: COc1cc(OC)c(CCN(C)CC[C@@]2(O)CCc3cc(F)ccc3[C@@H]2C(C)C)c(OC)c1
• InChI: InChI=1S/C27H38FNO4/c1-18(2)26-22-8-7-20(28)15-19(22)9-11-27(26,30)12-14-29(3)13-10-23-24(32-5)16-21(31-4)17-25(23)33-6/h7-8,15-18,26,30H,9-14H2,1-6H3/t26-,27-/m0/s1
• InChIKey: JOAKBLUTPYDGEB-SVBPBHIXSA-N
• XLogP: 4.83
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.60
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-6-fluoro-2-[2-[methyl-[2-(2,4,6-trimethoxyphenyl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol?

The IUPAC name of (1S,2S)-6-fluoro-2-[2-[methyl-[2-(2,4,6-trimethoxyphenyl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol (CID 70446164) is (1S,2S)-6-fluoro-2-[2-[methyl-[2-(2,4,6-trimethoxyphenyl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol.

What is the SMILES notation for (1S,2S)-6-fluoro-2-[2-[methyl-[2-(2,4,6-trimethoxyphenyl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol?

The canonical SMILES for (1S,2S)-6-fluoro-2-[2-[methyl-[2-(2,4,6-trimethoxyphenyl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol is COc1cc(OC)c(CCN(C)CC[C@@]2(O)CCc3cc(F)ccc3[C@@H]2C(C)C)c(OC)c1.

What is the InChIKey of (1S,2S)-6-fluoro-2-[2-[methyl-[2-(2,4,6-trimethoxyphenyl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol?

The InChIKey is JOAKBLUTPYDGEB-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H38FNO4/c1-18(2)26-22-8-7-20(28)15-19(22)9-11-27(26,30)12-14-29(3)13-10-23-24(32-5)16-21(31-4)17-25(23)33-6/h7-8,15-18,26,30H,9-14H2,1-6H3/t26-,27-/m0/s1.

What are the key properties of (1S,2S)-6-fluoro-2-[2-[methyl-[2-(2,4,6-trimethoxyphenyl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol?

(1S,2S)-6-fluoro-2-[2-[methyl-[2-(2,4,6-trimethoxyphenyl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol has a molecular weight of 459.60 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-6-fluoro-2-[2-[methyl-[2-(2,4,6-trimethoxyphenyl)ethyl]amino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol is sourced from PubChem (CID 70446164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).