3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

C23H27FN2O3 — CID 45227459

About 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one (PubChem CID 45227459) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

• Compound Name: 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• PubChem CID: 45227459
• Molecular Formula: C23H27FN2O3
• Molecular Weight: 398.48 g/mol
• Exact Mass: 398.20
• IUPAC Name: 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• SMILES: COc1ccc(F)c(CN2CCCC(O)(CNC3Cc4ccccc4C3)C2=O)c1
• InChI: InChI=1S/C23H27FN2O3/c1-29-20-7-8-21(24)18(13-20)14-26-10-4-9-23(28,22(26)27)15-25-19-11-16-5-2-3-6-17(16)12-19/h2-3,5-8,13,19,25,28H,4,9-12,14-15H2,1H3
• InChIKey: JLCYLQUDRKRSEO-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.48
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one?

The IUPAC name of 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one (CID 45227459) is 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one.

What is the SMILES notation for 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one?

The canonical SMILES for 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one is COc1ccc(F)c(CN2CCCC(O)(CNC3Cc4ccccc4C3)C2=O)c1.

What is the InChIKey of 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one?

The InChIKey is JLCYLQUDRKRSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-29-20-7-8-21(24)18(13-20)14-26-10-4-9-23(28,22(26)27)15-25-19-11-16-5-2-3-6-17(16)12-19/h2-3,5-8,13,19,25,28H,4,9-12,14-15H2,1H3.

What are the key properties of 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one?

3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one has a molecular weight of 398.48 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 45227459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).