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

C31H30FN3O3 — CID 158010706

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

2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone (PubChem CID 158010706) has the molecular formula C31H30FN3O3 and a molecular weight of 511.60 g/mol. Its IUPAC name is 2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone.

Molecular Properties

• Compound Name: 2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone
• PubChem CID: 158010706
• Molecular Formula: C31H30FN3O3
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.23
• IUPAC Name: 2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone
• SMILES: COc1cccc(F)c1C[C@@]1(O)CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nccn4c2)=NC3)C1
• InChI: InChI=1S/C31H30FN3O3/c1-38-28-6-2-5-26(32)25(28)17-31(37)11-3-4-20(16-31)14-27(36)21-7-8-22-18-34-30(24(22)15-21)23-9-10-29-33-12-13-35(29)19-23/h2,5-10,12-13,15,19-20,37H,3-4,11,14,16-18H2,1H3/t20-,31+/m0/s1
• InChIKey: FEVSGGFZWXMHDK-PKHCJMHPSA-N
• XLogP: 5.57
• TPSA: 76.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	5.57
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-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone?

The IUPAC name of 2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone (CID 158010706) is 2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-(3-imidazo[1,2-a]pyridin-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-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone?

The canonical SMILES for 2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone is COc1cccc(F)c1C[C@@]1(O)CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4nccn4c2)=NC3)C1.

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

The InChIKey is FEVSGGFZWXMHDK-PKHCJMHPSA-N. The full InChI is InChI=1S/C31H30FN3O3/c1-38-28-6-2-5-26(32)25(28)17-31(37)11-3-4-20(16-31)14-27(36)21-7-8-22-18-34-30(24(22)15-21)23-9-10-29-33-12-13-35(29)19-23/h2,5-10,12-13,15,19-20,37H,3-4,11,14,16-18H2,1H3/t20-,31+/m0/s1.

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

2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone has a molecular weight of 511.60 g/mol, XLogP of 5.57, 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-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone is sourced from PubChem (CID 158010706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).