[(1S)-1-[(dimethylamino)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone

C31H36FN3O3 — CID 70814871

About [(1S)-1-[(dimethylamino)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone

[(1S)-1-[(dimethylamino)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone (PubChem CID 70814871) has the molecular formula C31H36FN3O3 and a molecular weight of 517.65 g/mol. Its IUPAC name is [(1S)-1-[(dimethylamino)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone.

Molecular Properties

• Compound Name: [(1S)-1-[(dimethylamino)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
• PubChem CID: 70814871
• Molecular Formula: C31H36FN3O3
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.27
• IUPAC Name: [(1S)-1-[(dimethylamino)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
• SMILES: COc1cc2c(cc1OC)[C@@H](CN(C)C)N(C(=O)C1Cc3ccccc3CN1Cc1ccccc1F)CC2
• InChI: InChI=1S/C31H36FN3O3/c1-33(2)20-28-25-17-30(38-4)29(37-3)16-22(25)13-14-35(28)31(36)27-15-21-9-5-6-10-23(21)18-34(27)19-24-11-7-8-12-26(24)32/h5-12,16-17,27-28H,13-15,18-20H2,1-4H3/t27?,28-/m1/s1
• InChIKey: SXBVHKSLOVVORC-PLYLYKGUSA-N
• XLogP: 4.46
• TPSA: 45.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(dimethylamino)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone?

The IUPAC name of [(1S)-1-[(dimethylamino)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone (CID 70814871) is [(1S)-1-[(dimethylamino)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone.

What is the SMILES notation for [(1S)-1-[(dimethylamino)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone?

The canonical SMILES for [(1S)-1-[(dimethylamino)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone is COc1cc2c(cc1OC)[C@@H](CN(C)C)N(C(=O)C1Cc3ccccc3CN1Cc1ccccc1F)CC2.

What is the InChIKey of [(1S)-1-[(dimethylamino)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone?

The InChIKey is SXBVHKSLOVVORC-PLYLYKGUSA-N. The full InChI is InChI=1S/C31H36FN3O3/c1-33(2)20-28-25-17-30(38-4)29(37-3)16-22(25)13-14-35(28)31(36)27-15-21-9-5-6-10-23(21)18-34(27)19-24-11-7-8-12-26(24)32/h5-12,16-17,27-28H,13-15,18-20H2,1-4H3/t27?,28-/m1/s1.

What are the key properties of [(1S)-1-[(dimethylamino)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone?

[(1S)-1-[(dimethylamino)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone has a molecular weight of 517.65 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(dimethylamino)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone is sourced from PubChem (CID 70814871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).