4-[4-[[6-[chloro-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-hydroxy-4-(3-methylphenyl)-2H-1,5-naphthyridin-1-yl]methyl]-3-fluorophenyl]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-1,7-naphthyridin-2-one

C53H42Cl3FN8O3 — CID 91547625

About 4-[4-[[6-[chloro-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-hydroxy-4-(3-methylphenyl)-2H-1,5-naphthyridin-1-yl]methyl]-3-fluorophenyl]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-1,7-naphthyridin-2-one

4-[4-[[6-[chloro-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-hydroxy-4-(3-methylphenyl)-2H-1,5-naphthyridin-1-yl]methyl]-3-fluorophenyl]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-1,7-naphthyridin-2-one (PubChem CID 91547625) has the molecular formula C53H42Cl3FN8O3 and a molecular weight of 964.33 g/mol. Its IUPAC name is 4-[4-[[6-[chloro-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-hydroxy-4-(3-methylphenyl)-2H-1,5-naphthyridin-1-yl]methyl]-3-fluorophenyl]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-1,7-naphthyridin-2-one.

Molecular Properties

• Compound Name: 4-[4-[[6-[chloro-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-hydroxy-4-(3-methylphenyl)-2H-1,5-naphthyridin-1-yl]methyl]-3-fluorophenyl]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-1,7-naphthyridin-2-one
• PubChem CID: 91547625
• Molecular Formula: C53H42Cl3FN8O3
• Molecular Weight: 964.33 g/mol
• Exact Mass: 962.24
• IUPAC Name: 4-[4-[[6-[chloro-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-hydroxy-4-(3-methylphenyl)-2H-1,5-naphthyridin-1-yl]methyl]-3-fluorophenyl]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-1,7-naphthyridin-2-one
• SMILES: Cc1cccc(C2=CC(O)N(Cc3ccc(-c4cc(=O)n(C)c5cnc(C(O)(c6ccc(Cl)cc6)c6cncn6C)cc45)cc3F)c3ccc(C(Cl)(c4ccc(Cl)cc4)c4cncn4C)nc32)c1
• InChI: InChI=1S/C53H42Cl3FN8O3/c1-31-6-5-7-32(20-31)40-24-50(67)65(43-18-19-45(61-51(40)43)52(56,47-26-58-29-62(47)2)35-10-14-37(54)15-11-35)28-34-9-8-33(21-42(34)57)39-23-49(66)64(4)44-25-60-46(22-41(39)44)53(68,48-27-59-30-63(48)3)36-12-16-38(55)17-13-36/h5-27,29-30,50,67-68H,28H2,1-4H3
• InChIKey: ZMTUCONGTAWUJJ-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 127.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.33
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-[chloro-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-hydroxy-4-(3-methylphenyl)-2H-1,5-naphthyridin-1-yl]methyl]-3-fluorophenyl]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-1,7-naphthyridin-2-one?

The IUPAC name of 4-[4-[[6-[chloro-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-hydroxy-4-(3-methylphenyl)-2H-1,5-naphthyridin-1-yl]methyl]-3-fluorophenyl]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-1,7-naphthyridin-2-one (CID 91547625) is 4-[4-[[6-[chloro-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-hydroxy-4-(3-methylphenyl)-2H-1,5-naphthyridin-1-yl]methyl]-3-fluorophenyl]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-1,7-naphthyridin-2-one.

What is the SMILES notation for 4-[4-[[6-[chloro-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-hydroxy-4-(3-methylphenyl)-2H-1,5-naphthyridin-1-yl]methyl]-3-fluorophenyl]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-1,7-naphthyridin-2-one?

The canonical SMILES for 4-[4-[[6-[chloro-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-hydroxy-4-(3-methylphenyl)-2H-1,5-naphthyridin-1-yl]methyl]-3-fluorophenyl]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-1,7-naphthyridin-2-one is Cc1cccc(C2=CC(O)N(Cc3ccc(-c4cc(=O)n(C)c5cnc(C(O)(c6ccc(Cl)cc6)c6cncn6C)cc45)cc3F)c3ccc(C(Cl)(c4ccc(Cl)cc4)c4cncn4C)nc32)c1.

What is the InChIKey of 4-[4-[[6-[chloro-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-hydroxy-4-(3-methylphenyl)-2H-1,5-naphthyridin-1-yl]methyl]-3-fluorophenyl]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-1,7-naphthyridin-2-one?

The InChIKey is ZMTUCONGTAWUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42Cl3FN8O3/c1-31-6-5-7-32(20-31)40-24-50(67)65(43-18-19-45(61-51(40)43)52(56,47-26-58-29-62(47)2)35-10-14-37(54)15-11-35)28-34-9-8-33(21-42(34)57)39-23-49(66)64(4)44-25-60-46(22-41(39)44)53(68,48-27-59-30-63(48)3)36-12-16-38(55)17-13-36/h5-27,29-30,50,67-68H,28H2,1-4H3.

What are the key properties of 4-[4-[[6-[chloro-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-hydroxy-4-(3-methylphenyl)-2H-1,5-naphthyridin-1-yl]methyl]-3-fluorophenyl]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-1,7-naphthyridin-2-one?

4-[4-[[6-[chloro-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-hydroxy-4-(3-methylphenyl)-2H-1,5-naphthyridin-1-yl]methyl]-3-fluorophenyl]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-1,7-naphthyridin-2-one has a molecular weight of 964.33 g/mol, XLogP of 9.80, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[6-[chloro-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-2-hydroxy-4-(3-methylphenyl)-2H-1,5-naphthyridin-1-yl]methyl]-3-fluorophenyl]-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-methyl-1,7-naphthyridin-2-one is sourced from PubChem (CID 91547625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).