6-butoxy-2-[3-fluoro-4-[(3R)-3-[methyl(2-methylsulfonylethyl)amino]pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one

C27H36FN3O4S — CID 24859709

About 6-butoxy-2-[3-fluoro-4-[(3R)-3-[methyl(2-methylsulfonylethyl)amino]pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one

6-butoxy-2-[3-fluoro-4-[(3R)-3-[methyl(2-methylsulfonylethyl)amino]pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 24859709) has the molecular formula C27H36FN3O4S and a molecular weight of 517.67 g/mol. Its IUPAC name is 6-butoxy-2-[3-fluoro-4-[(3R)-3-[methyl(2-methylsulfonylethyl)amino]pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-butoxy-2-[3-fluoro-4-[(3R)-3-[methyl(2-methylsulfonylethyl)amino]pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 24859709
• Molecular Formula: C27H36FN3O4S
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.24
• IUPAC Name: 6-butoxy-2-[3-fluoro-4-[(3R)-3-[methyl(2-methylsulfonylethyl)amino]pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one
• SMILES: CCCCOc1ccc2c(c1)CCN(c1ccc(N3CC[C@@H](N(C)CCS(C)(=O)=O)C3)c(F)c1)C2=O
• InChI: InChI=1S/C27H36FN3O4S/c1-4-5-15-35-23-7-8-24-20(17-23)10-13-31(27(24)32)21-6-9-26(25(28)18-21)30-12-11-22(19-30)29(2)14-16-36(3,33)34/h6-9,17-18,22H,4-5,10-16,19H2,1-3H3/t22-/m1/s1
• InChIKey: KGDPYTRHDFHALX-JOCHJYFZSA-N
• XLogP: 3.76
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-2-[3-fluoro-4-[(3R)-3-[methyl(2-methylsulfonylethyl)amino]pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 6-butoxy-2-[3-fluoro-4-[(3R)-3-[methyl(2-methylsulfonylethyl)amino]pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 24859709) is 6-butoxy-2-[3-fluoro-4-[(3R)-3-[methyl(2-methylsulfonylethyl)amino]pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 6-butoxy-2-[3-fluoro-4-[(3R)-3-[methyl(2-methylsulfonylethyl)amino]pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 6-butoxy-2-[3-fluoro-4-[(3R)-3-[methyl(2-methylsulfonylethyl)amino]pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one is CCCCOc1ccc2c(c1)CCN(c1ccc(N3CC[C@@H](N(C)CCS(C)(=O)=O)C3)c(F)c1)C2=O.

What is the InChIKey of 6-butoxy-2-[3-fluoro-4-[(3R)-3-[methyl(2-methylsulfonylethyl)amino]pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is KGDPYTRHDFHALX-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H36FN3O4S/c1-4-5-15-35-23-7-8-24-20(17-23)10-13-31(27(24)32)21-6-9-26(25(28)18-21)30-12-11-22(19-30)29(2)14-16-36(3,33)34/h6-9,17-18,22H,4-5,10-16,19H2,1-3H3/t22-/m1/s1.

What are the key properties of 6-butoxy-2-[3-fluoro-4-[(3R)-3-[methyl(2-methylsulfonylethyl)amino]pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one?

6-butoxy-2-[3-fluoro-4-[(3R)-3-[methyl(2-methylsulfonylethyl)amino]pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 517.67 g/mol, XLogP of 3.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butoxy-2-[3-fluoro-4-[(3R)-3-[methyl(2-methylsulfonylethyl)amino]pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 24859709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).