(2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-2-ylmethyl)butanamide

C30H34FN3O3 — CID 92990264

About (2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-2-ylmethyl)butanamide

(2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-2-ylmethyl)butanamide (PubChem CID 92990264) has the molecular formula C30H34FN3O3 and a molecular weight of 503.62 g/mol. Its IUPAC name is (2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-2-ylmethyl)butanamide
• PubChem CID: 92990264
• Molecular Formula: C30H34FN3O3
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.26
• IUPAC Name: (2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-2-ylmethyl)butanamide
• SMILES: CC[C@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C30H34FN3O3/c1-5-26(28(35)33-19-23-8-6-7-16-32-23)37-24-14-11-20-15-17-34(29(36)30(2,3)4)27(25(20)18-24)21-9-12-22(31)13-10-21/h6-14,16,18,26-27H,5,15,17,19H2,1-4H3,(H,33,35)/t26-,27-/m0/s1
• InChIKey: OKPXQTMGKKHNKX-SVBPBHIXSA-N
• XLogP: 5.21
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-2-ylmethyl)butanamide?

The IUPAC name of (2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-2-ylmethyl)butanamide (CID 92990264) is (2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-2-ylmethyl)butanamide.

What is the SMILES notation for (2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-2-ylmethyl)butanamide?

The canonical SMILES for (2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-2-ylmethyl)butanamide is CC[C@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2)C(=O)NCc1ccccn1.

What is the InChIKey of (2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-2-ylmethyl)butanamide?

The InChIKey is OKPXQTMGKKHNKX-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H34FN3O3/c1-5-26(28(35)33-19-23-8-6-7-16-32-23)37-24-14-11-20-15-17-34(29(36)30(2,3)4)27(25(20)18-24)21-9-12-22(31)13-10-21/h6-14,16,18,26-27H,5,15,17,19H2,1-4H3,(H,33,35)/t26-,27-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-2-ylmethyl)butanamide?

(2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-2-ylmethyl)butanamide has a molecular weight of 503.62 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 92990264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).