2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone

C32H31FN2O3S — CID 148861587

About 2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone

2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone (PubChem CID 148861587) has the molecular formula C32H31FN2O3S and a molecular weight of 542.68 g/mol. Its IUPAC name is 2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone
• PubChem CID: 148861587
• Molecular Formula: C32H31FN2O3S
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.20
• IUPAC Name: 2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone
• SMILES: COc1cccc(F)c1C[C@@]1(O)CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nc(C)sc4c2)=NC3)C1
• InChI: InChI=1S/C32H31FN2O3S/c1-19-35-27-11-10-22(15-30(27)39-19)31-24-14-21(8-9-23(24)18-34-31)28(36)13-20-5-4-12-32(37,16-20)17-25-26(33)6-3-7-29(25)38-2/h3,6-11,14-15,20,37H,4-5,12-13,16-18H2,1-2H3/t20-,32+/m0/s1
• InChIKey: OZLAPRLNXMTRGV-MQFAKOPTSA-N
• XLogP: 6.84
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone?

The IUPAC name of 2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone (CID 148861587) is 2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone.

What is the SMILES notation for 2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone?

The canonical SMILES for 2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone is COc1cccc(F)c1C[C@@]1(O)CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nc(C)sc4c2)=NC3)C1.

What is the InChIKey of 2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone?

The InChIKey is OZLAPRLNXMTRGV-MQFAKOPTSA-N. The full InChI is InChI=1S/C32H31FN2O3S/c1-19-35-27-11-10-22(15-30(27)39-19)31-24-14-21(8-9-23(24)18-34-31)28(36)13-20-5-4-12-32(37,16-20)17-25-26(33)6-3-7-29(25)38-2/h3,6-11,14-15,20,37H,4-5,12-13,16-18H2,1-2H3/t20-,32+/m0/s1.

What are the key properties of 2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone?

2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone has a molecular weight of 542.68 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-isoindol-5-yl]ethanone is sourced from PubChem (CID 148861587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).