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

C31H33FN2O3 — CID 93335923

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

(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]butanamide (PubChem CID 93335923) has the molecular formula C31H33FN2O3 and a molecular weight of 500.61 g/mol. Its IUPAC name is (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]butanamide
• PubChem CID: 93335923
• Molecular Formula: C31H33FN2O3
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.25
• IUPAC Name: (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]butanamide
• SMILES: CC[C@@H](Oc1ccc2c(c1)[C@@H](c1cccc(C)c1)N(C(=O)C1CC1)CC2)C(=O)NCc1cccc(F)c1
• InChI: InChI=1S/C31H33FN2O3/c1-3-28(30(35)33-19-21-7-5-9-25(32)17-21)37-26-13-12-22-14-15-34(31(36)23-10-11-23)29(27(22)18-26)24-8-4-6-20(2)16-24/h4-9,12-13,16-18,23,28-29H,3,10-11,14-15,19H2,1-2H3,(H,33,35)/t28-,29-/m1/s1
• InChIKey: WEYPYMTYSQPITN-FQLXRVMXSA-N
• XLogP: 5.49
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]butanamide (CID 93335923) is (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]butanamide.

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

The canonical SMILES for (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]butanamide is CC[C@@H](Oc1ccc2c(c1)[C@@H](c1cccc(C)c1)N(C(=O)C1CC1)CC2)C(=O)NCc1cccc(F)c1.

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

The InChIKey is WEYPYMTYSQPITN-FQLXRVMXSA-N. The full InChI is InChI=1S/C31H33FN2O3/c1-3-28(30(35)33-19-21-7-5-9-25(32)17-21)37-26-13-12-22-14-15-34(31(36)23-10-11-23)29(27(22)18-26)24-8-4-6-20(2)16-24/h4-9,12-13,16-18,23,28-29H,3,10-11,14-15,19H2,1-2H3,(H,33,35)/t28-,29-/m1/s1.

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

(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]butanamide has a molecular weight of 500.61 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 93335923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).