(2S)-2-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)butanamide

C30H40FN3O3 — CID 92988397

About (2S)-2-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)butanamide

(2S)-2-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)butanamide (PubChem CID 92988397) has the molecular formula C30H40FN3O3 and a molecular weight of 509.67 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)butanamide
• PubChem CID: 92988397
• Molecular Formula: C30H40FN3O3
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.31
• IUPAC Name: (2S)-2-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)butanamide
• SMILES: CC[C@H](Oc1ccc2c(c1)[C@H](c1cccc(F)c1)N(C(=O)CC(C)C)CC2)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C30H40FN3O3/c1-4-27(30(36)32-13-17-33-14-5-6-15-33)37-25-11-10-22-12-16-34(28(35)18-21(2)3)29(26(22)20-25)23-8-7-9-24(31)19-23/h7-11,19-21,27,29H,4-6,12-18H2,1-3H3,(H,32,36)/t27-,29-/m0/s1
• InChIKey: NLGUWGLLSGRJSX-YTMVLYRLSA-N
• XLogP: 4.72
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)butanamide (CID 92988397) is (2S)-2-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)butanamide.

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

The canonical SMILES for (2S)-2-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)butanamide is CC[C@H](Oc1ccc2c(c1)[C@H](c1cccc(F)c1)N(C(=O)CC(C)C)CC2)C(=O)NCCN1CCCC1.

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

The InChIKey is NLGUWGLLSGRJSX-YTMVLYRLSA-N. The full InChI is InChI=1S/C30H40FN3O3/c1-4-27(30(36)32-13-17-33-14-5-6-15-33)37-25-11-10-22-12-16-34(28(35)18-21(2)3)29(26(22)20-25)23-8-7-9-24(31)19-23/h7-11,19-21,27,29H,4-6,12-18H2,1-3H3,(H,32,36)/t27-,29-/m0/s1.

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

(2S)-2-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)butanamide has a molecular weight of 509.67 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)butanamide is sourced from PubChem (CID 92988397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).