(2R)-N-benzyl-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide

C32H31FN2O2 — CID 92984366

About (2R)-N-benzyl-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide

(2R)-N-benzyl-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (PubChem CID 92984366) has the molecular formula C32H31FN2O2 and a molecular weight of 494.61 g/mol. Its IUPAC name is (2R)-N-benzyl-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide.

Molecular Properties

• Compound Name: (2R)-N-benzyl-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
• PubChem CID: 92984366
• Molecular Formula: C32H31FN2O2
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.24
• IUPAC Name: (2R)-N-benzyl-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
• SMILES: C[C@@H](Oc1ccc2c(c1)[C@H](c1ccccc1)N(Cc1ccccc1F)CC2)C(=O)NCc1ccccc1
• InChI: InChI=1S/C32H31FN2O2/c1-23(32(36)34-21-24-10-4-2-5-11-24)37-28-17-16-25-18-19-35(22-27-14-8-9-15-30(27)33)31(29(25)20-28)26-12-6-3-7-13-26/h2-17,20,23,31H,18-19,21-22H2,1H3,(H,34,36)/t23-,31+/m1/s1
• InChIKey: IODZPVPNZNJXAE-IPBJYNAHSA-N
• XLogP: 6.06
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2R)-N-benzyl-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (CID 92984366) is (2R)-N-benzyl-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide.

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

The canonical SMILES for (2R)-N-benzyl-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide is C[C@@H](Oc1ccc2c(c1)[C@H](c1ccccc1)N(Cc1ccccc1F)CC2)C(=O)NCc1ccccc1.

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

The InChIKey is IODZPVPNZNJXAE-IPBJYNAHSA-N. The full InChI is InChI=1S/C32H31FN2O2/c1-23(32(36)34-21-24-10-4-2-5-11-24)37-28-17-16-25-18-19-35(22-27-14-8-9-15-30(27)33)31(29(25)20-28)26-12-6-3-7-13-26/h2-17,20,23,31H,18-19,21-22H2,1H3,(H,34,36)/t23-,31+/m1/s1.

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

(2R)-N-benzyl-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide has a molecular weight of 494.61 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-benzyl-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide is sourced from PubChem (CID 92984366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).