1-[(2S)-2-amino-4-[(3S)-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one

C24H29F2N5O3 — CID 70299143

About 1-[(2S)-2-amino-4-[(3S)-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one

1-[(2S)-2-amino-4-[(3S)-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one (PubChem CID 70299143) has the molecular formula C24H29F2N5O3 and a molecular weight of 473.52 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-[(3S)-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-amino-4-[(3S)-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one
• PubChem CID: 70299143
• Molecular Formula: C24H29F2N5O3
• Molecular Weight: 473.52 g/mol
• Exact Mass: 473.22
• IUPAC Name: 1-[(2S)-2-amino-4-[(3S)-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one
• SMILES: N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1c1nc(C2CCC2)no1)CN1CC(F)(F)CCC1=O
• InChI: InChI=1S/C24H29F2N5O3/c25-24(26)9-8-20(32)30(14-24)13-18(27)11-21(33)31-12-17-5-2-1-4-16(17)10-19(31)23-28-22(29-34-23)15-6-3-7-15/h1-2,4-5,15,18-19H,3,6-14,27H2/t18-,19-/m0/s1
• InChIKey: WRZLYYRLRKPFIT-OALUTQOASA-N
• XLogP: 2.94
• TPSA: 105.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.52
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-[(3S)-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one?

The IUPAC name of 1-[(2S)-2-amino-4-[(3S)-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one (CID 70299143) is 1-[(2S)-2-amino-4-[(3S)-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one.

What is the SMILES notation for 1-[(2S)-2-amino-4-[(3S)-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one?

The canonical SMILES for 1-[(2S)-2-amino-4-[(3S)-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one is N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1c1nc(C2CCC2)no1)CN1CC(F)(F)CCC1=O.

What is the InChIKey of 1-[(2S)-2-amino-4-[(3S)-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one?

The InChIKey is WRZLYYRLRKPFIT-OALUTQOASA-N. The full InChI is InChI=1S/C24H29F2N5O3/c25-24(26)9-8-20(32)30(14-24)13-18(27)11-21(33)31-12-17-5-2-1-4-16(17)10-19(31)23-28-22(29-34-23)15-6-3-7-15/h1-2,4-5,15,18-19H,3,6-14,27H2/t18-,19-/m0/s1.

What are the key properties of 1-[(2S)-2-amino-4-[(3S)-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one?

1-[(2S)-2-amino-4-[(3S)-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one has a molecular weight of 473.52 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-amino-4-[(3S)-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one is sourced from PubChem (CID 70299143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).