N-[[3,5-dichloro-4-[[2-[(3,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]carbamoyl]-2-iminoacetamide

C25H18Cl2F2N4O4 — CID 170049620

About N-[[3,5-dichloro-4-[[2-[(3,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]carbamoyl]-2-iminoacetamide

N-[[3,5-dichloro-4-[[2-[(3,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]carbamoyl]-2-iminoacetamide (PubChem CID 170049620) has the molecular formula C25H18Cl2F2N4O4 and a molecular weight of 547.35 g/mol. Its IUPAC name is N-[[3,5-dichloro-4-[[2-[(3,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]carbamoyl]-2-iminoacetamide.

Molecular Properties

• Compound Name: N-[[3,5-dichloro-4-[[2-[(3,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]carbamoyl]-2-iminoacetamide
• PubChem CID: 170049620
• Molecular Formula: C25H18Cl2F2N4O4
• Molecular Weight: 547.35 g/mol
• Exact Mass: 546.07
• IUPAC Name: N-[[3,5-dichloro-4-[[2-[(3,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]carbamoyl]-2-iminoacetamide
• SMILES: [H]/N=C/C(=O)NC(=O)Nc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2ccc(F)c(F)c2)C3=O)c(Cl)c1
• InChI: InChI=1S/C25H18Cl2F2N4O4/c26-18-9-15(31-25(36)32-22(34)11-30)10-19(27)23(18)37-16-2-3-17-14(8-16)5-6-33(24(17)35)12-13-1-4-20(28)21(29)7-13/h1-4,7-11,30H,5-6,12H2,(H2,31,32,34,36)/b30-11+
• InChIKey: HJTRRXMQSIRVBA-KNBZMSCYSA-N
• XLogP: 5.56
• TPSA: 111.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.35
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dichloro-4-[[2-[(3,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]carbamoyl]-2-iminoacetamide?

The IUPAC name of N-[[3,5-dichloro-4-[[2-[(3,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]carbamoyl]-2-iminoacetamide (CID 170049620) is N-[[3,5-dichloro-4-[[2-[(3,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]carbamoyl]-2-iminoacetamide.

What is the SMILES notation for N-[[3,5-dichloro-4-[[2-[(3,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]carbamoyl]-2-iminoacetamide?

The canonical SMILES for N-[[3,5-dichloro-4-[[2-[(3,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]carbamoyl]-2-iminoacetamide is [H]/N=C/C(=O)NC(=O)Nc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2ccc(F)c(F)c2)C3=O)c(Cl)c1.

What is the InChIKey of N-[[3,5-dichloro-4-[[2-[(3,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]carbamoyl]-2-iminoacetamide?

The InChIKey is HJTRRXMQSIRVBA-KNBZMSCYSA-N. The full InChI is InChI=1S/C25H18Cl2F2N4O4/c26-18-9-15(31-25(36)32-22(34)11-30)10-19(27)23(18)37-16-2-3-17-14(8-16)5-6-33(24(17)35)12-13-1-4-20(28)21(29)7-13/h1-4,7-11,30H,5-6,12H2,(H2,31,32,34,36)/b30-11+.

What are the key properties of N-[[3,5-dichloro-4-[[2-[(3,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]carbamoyl]-2-iminoacetamide?

N-[[3,5-dichloro-4-[[2-[(3,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]carbamoyl]-2-iminoacetamide has a molecular weight of 547.35 g/mol, XLogP of 5.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-dichloro-4-[[2-[(3,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]carbamoyl]-2-iminoacetamide is sourced from PubChem (CID 170049620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).