7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one

C33H33ClFN3O3 — CID 67390840

About 7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one

7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 67390840) has the molecular formula C33H33ClFN3O3 and a molecular weight of 574.10 g/mol. Its IUPAC name is 7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 67390840
• Molecular Formula: C33H33ClFN3O3
• Molecular Weight: 574.10 g/mol
• Exact Mass: 573.22
• IUPAC Name: 7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
• SMILES: CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccncc3F)cc1)C2c1ccc(Cl)cc1
• InChI: InChI=1S/C33H33ClFN3O3/c1-5-21(2)41-31-18-28-24(16-30(31)40-4)17-32(39)38(33(28)22-6-8-25(34)9-7-22)27-12-10-26(11-13-27)37(3)20-23-14-15-36-19-29(23)35/h6-16,18-19,21,33H,5,17,20H2,1-4H3
• InChIKey: ZPDDLUSCRIMLHQ-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.10
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (CID 67390840) is 7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is CCC(C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccncc3F)cc1)C2c1ccc(Cl)cc1.

What is the InChIKey of 7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?

The InChIKey is ZPDDLUSCRIMLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN3O3/c1-5-21(2)41-31-18-28-24(16-30(31)40-4)17-32(39)38(33(28)22-6-8-25(34)9-7-22)27-12-10-26(11-13-27)37(3)20-23-14-15-36-19-29(23)35/h6-16,18-19,21,33H,5,17,20H2,1-4H3.

What are the key properties of 7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?

7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 574.10 g/mol, XLogP of 7.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 67390840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).