(2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]butanamide

C30H37FN2O4 — CID 98634315

About (2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]butanamide

(2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]butanamide (PubChem CID 98634315) has the molecular formula C30H37FN2O4 and a molecular weight of 508.63 g/mol. Its IUPAC name is (2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]butanamide
• PubChem CID: 98634315
• Molecular Formula: C30H37FN2O4
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.27
• IUPAC Name: (2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]butanamide
• SMILES: CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NC[C@@H]1CCCO1
• InChI: InChI=1S/C30H37FN2O4/c1-2-27(29(34)32-19-25-8-5-17-36-25)37-24-14-11-20-15-16-33(30(35)22-6-3-4-7-22)28(26(20)18-24)21-9-12-23(31)13-10-21/h9-14,18,22,25,27-28H,2-8,15-17,19H2,1H3,(H,32,34)/t25-,27-,28+/m0/s1
• InChIKey: SBYQYJCRPIRMQQ-RZDMPUFOSA-N
• XLogP: 4.94
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]butanamide?

The IUPAC name of (2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]butanamide (CID 98634315) is (2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]butanamide.

What is the SMILES notation for (2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]butanamide?

The canonical SMILES for (2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]butanamide is CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C1CCCC1)CC2)C(=O)NC[C@@H]1CCCO1.

What is the InChIKey of (2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]butanamide?

The InChIKey is SBYQYJCRPIRMQQ-RZDMPUFOSA-N. The full InChI is InChI=1S/C30H37FN2O4/c1-2-27(29(34)32-19-25-8-5-17-36-25)37-24-14-11-20-15-16-33(30(35)22-6-3-4-7-22)28(26(20)18-24)21-9-12-23(31)13-10-21/h9-14,18,22,25,27-28H,2-8,15-17,19H2,1H3,(H,32,34)/t25-,27-,28+/m0/s1.

What are the key properties of (2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]butanamide?

(2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]butanamide has a molecular weight of 508.63 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]butanamide is sourced from PubChem (CID 98634315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).