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

C34H35FN2O2 — CID 92985362

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

(2S)-N-[(3-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (PubChem CID 92985362) has the molecular formula C34H35FN2O2 and a molecular weight of 522.66 g/mol. Its IUPAC name is (2S)-N-[(3-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
• PubChem CID: 92985362
• Molecular Formula: C34H35FN2O2
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.27
• IUPAC Name: (2S)-N-[(3-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
• SMILES: CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccccc1)N(Cc1cccc(C)c1)CC2)C(=O)NCc1cccc(F)c1
• InChI: InChI=1S/C34H35FN2O2/c1-3-32(34(38)36-22-25-10-8-14-29(35)20-25)39-30-16-15-27-17-18-37(23-26-11-7-9-24(2)19-26)33(31(27)21-30)28-12-5-4-6-13-28/h4-16,19-21,32-33H,3,17-18,22-23H2,1-2H3,(H,36,38)/t32-,33+/m0/s1
• InChIKey: OMRZNGCHKCPVCX-JHOUSYSJSA-N
• XLogP: 6.76
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(3-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (CID 92985362) is (2S)-N-[(3-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.

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

The canonical SMILES for (2S)-N-[(3-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccccc1)N(Cc1cccc(C)c1)CC2)C(=O)NCc1cccc(F)c1.

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

The InChIKey is OMRZNGCHKCPVCX-JHOUSYSJSA-N. The full InChI is InChI=1S/C34H35FN2O2/c1-3-32(34(38)36-22-25-10-8-14-29(35)20-25)39-30-16-15-27-17-18-37(23-26-11-7-9-24(2)19-26)33(31(27)21-30)28-12-5-4-6-13-28/h4-16,19-21,32-33H,3,17-18,22-23H2,1-2H3,(H,36,38)/t32-,33+/m0/s1.

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

(2S)-N-[(3-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide has a molecular weight of 522.66 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is sourced from PubChem (CID 92985362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).