1-[(1R)-1-(3-fluorophenyl)-7-[(2R)-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one

C31H42FN3O4 — CID 92987860

About 1-[(1R)-1-(3-fluorophenyl)-7-[(2R)-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one

1-[(1R)-1-(3-fluorophenyl)-7-[(2R)-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one (PubChem CID 92987860) has the molecular formula C31H42FN3O4 and a molecular weight of 539.69 g/mol. Its IUPAC name is 1-[(1R)-1-(3-fluorophenyl)-7-[(2R)-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[(1R)-1-(3-fluorophenyl)-7-[(2R)-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
• PubChem CID: 92987860
• Molecular Formula: C31H42FN3O4
• Molecular Weight: 539.69 g/mol
• Exact Mass: 539.32
• IUPAC Name: 1-[(1R)-1-(3-fluorophenyl)-7-[(2R)-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
• SMILES: CC[C@@H](Oc1ccc2c(c1)[C@@H](c1cccc(F)c1)N(C(=O)CC(C)C)CC2)C(=O)N1CCN(CCOC)CC1
• InChI: InChI=1S/C31H42FN3O4/c1-5-28(31(37)34-15-13-33(14-16-34)17-18-38-4)39-26-10-9-23-11-12-35(29(36)19-22(2)3)30(27(23)21-26)24-7-6-8-25(32)20-24/h6-10,20-22,28,30H,5,11-19H2,1-4H3/t28-,30-/m1/s1
• InChIKey: ADHNWYOYHBWHBY-PQHLKRTFSA-N
• XLogP: 4.29
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.69
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-fluorophenyl)-7-[(2R)-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[(1R)-1-(3-fluorophenyl)-7-[(2R)-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one (CID 92987860) is 1-[(1R)-1-(3-fluorophenyl)-7-[(2R)-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[(1R)-1-(3-fluorophenyl)-7-[(2R)-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[(1R)-1-(3-fluorophenyl)-7-[(2R)-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one is CC[C@@H](Oc1ccc2c(c1)[C@@H](c1cccc(F)c1)N(C(=O)CC(C)C)CC2)C(=O)N1CCN(CCOC)CC1.

What is the InChIKey of 1-[(1R)-1-(3-fluorophenyl)-7-[(2R)-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one?

The InChIKey is ADHNWYOYHBWHBY-PQHLKRTFSA-N. The full InChI is InChI=1S/C31H42FN3O4/c1-5-28(31(37)34-15-13-33(14-16-34)17-18-38-4)39-26-10-9-23-11-12-35(29(36)19-22(2)3)30(27(23)21-26)24-7-6-8-25(32)20-24/h6-10,20-22,28,30H,5,11-19H2,1-4H3/t28-,30-/m1/s1.

What are the key properties of 1-[(1R)-1-(3-fluorophenyl)-7-[(2R)-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one?

1-[(1R)-1-(3-fluorophenyl)-7-[(2R)-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one has a molecular weight of 539.69 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(3-fluorophenyl)-7-[(2R)-1-[4-(2-methoxyethyl)piperazin-1-yl]-1-oxobutan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 92987860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).