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

C33H31FN2O3 — CID 93336533

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

(2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]propanamide (PubChem CID 93336533) has the molecular formula C33H31FN2O3 and a molecular weight of 522.62 g/mol. Its IUPAC name is (2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]propanamide
• PubChem CID: 93336533
• Molecular Formula: C33H31FN2O3
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.23
• IUPAC Name: (2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]propanamide
• SMILES: Cc1cccc([C@H]2c3cc(O[C@@H](C)C(=O)NCc4cccc(F)c4)ccc3CCN2C(=O)c2ccccc2)c1
• InChI: InChI=1S/C33H31FN2O3/c1-22-8-6-12-27(18-22)31-30-20-29(39-23(2)32(37)35-21-24-9-7-13-28(34)19-24)15-14-25(30)16-17-36(31)33(38)26-10-4-3-5-11-26/h3-15,18-20,23,31H,16-17,21H2,1-2H3,(H,35,37)/t23-,31-/m0/s1
• InChIKey: QKTDKKPJKCYFST-FWUCURJTSA-N
• XLogP: 6.01
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]propanamide (CID 93336533) is (2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]propanamide.

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

The canonical SMILES for (2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]propanamide is Cc1cccc([C@H]2c3cc(O[C@@H](C)C(=O)NCc4cccc(F)c4)ccc3CCN2C(=O)c2ccccc2)c1.

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

The InChIKey is QKTDKKPJKCYFST-FWUCURJTSA-N. The full InChI is InChI=1S/C33H31FN2O3/c1-22-8-6-12-27(18-22)31-30-20-29(39-23(2)32(37)35-21-24-9-7-13-28(34)19-24)15-14-25(30)16-17-36(31)33(38)26-10-4-3-5-11-26/h3-15,18-20,23,31H,16-17,21H2,1-2H3,(H,35,37)/t23-,31-/m0/s1.

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

(2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]propanamide has a molecular weight of 522.62 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 93336533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).