4-(3-chlorophenyl)-6-[(R)-hydroxy-(4-iodophenyl)-(3-methyltriazol-4-yl)methyl]-1-methyl-1,8-naphthyridin-2-one

C25H19ClIN5O2 — CID 70891820

About 4-(3-chlorophenyl)-6-[(R)-hydroxy-(4-iodophenyl)-(3-methyltriazol-4-yl)methyl]-1-methyl-1,8-naphthyridin-2-one

4-(3-chlorophenyl)-6-[(R)-hydroxy-(4-iodophenyl)-(3-methyltriazol-4-yl)methyl]-1-methyl-1,8-naphthyridin-2-one (PubChem CID 70891820) has the molecular formula C25H19ClIN5O2 and a molecular weight of 583.82 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-6-[(R)-hydroxy-(4-iodophenyl)-(3-methyltriazol-4-yl)methyl]-1-methyl-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: 4-(3-chlorophenyl)-6-[(R)-hydroxy-(4-iodophenyl)-(3-methyltriazol-4-yl)methyl]-1-methyl-1,8-naphthyridin-2-one
• PubChem CID: 70891820
• Molecular Formula: C25H19ClIN5O2
• Molecular Weight: 583.82 g/mol
• Exact Mass: 583.03
• IUPAC Name: 4-(3-chlorophenyl)-6-[(R)-hydroxy-(4-iodophenyl)-(3-methyltriazol-4-yl)methyl]-1-methyl-1,8-naphthyridin-2-one
• SMILES: Cn1nncc1[C@@](O)(c1ccc(I)cc1)c1cnc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C
• InChI: InChI=1S/C25H19ClIN5O2/c1-31-23(33)12-20(15-4-3-5-18(26)10-15)21-11-17(13-28-24(21)31)25(34,22-14-29-30-32(22)2)16-6-8-19(27)9-7-16/h3-14,34H,1-2H3/t25-/m1/s1
• InChIKey: MSIFFXAPAZYAHS-RUZDIDTESA-N
• XLogP: 4.27
• TPSA: 85.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.82
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-6-[(R)-hydroxy-(4-iodophenyl)-(3-methyltriazol-4-yl)methyl]-1-methyl-1,8-naphthyridin-2-one?

The IUPAC name of 4-(3-chlorophenyl)-6-[(R)-hydroxy-(4-iodophenyl)-(3-methyltriazol-4-yl)methyl]-1-methyl-1,8-naphthyridin-2-one (CID 70891820) is 4-(3-chlorophenyl)-6-[(R)-hydroxy-(4-iodophenyl)-(3-methyltriazol-4-yl)methyl]-1-methyl-1,8-naphthyridin-2-one.

What is the SMILES notation for 4-(3-chlorophenyl)-6-[(R)-hydroxy-(4-iodophenyl)-(3-methyltriazol-4-yl)methyl]-1-methyl-1,8-naphthyridin-2-one?

The canonical SMILES for 4-(3-chlorophenyl)-6-[(R)-hydroxy-(4-iodophenyl)-(3-methyltriazol-4-yl)methyl]-1-methyl-1,8-naphthyridin-2-one is Cn1nncc1[C@@](O)(c1ccc(I)cc1)c1cnc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C.

What is the InChIKey of 4-(3-chlorophenyl)-6-[(R)-hydroxy-(4-iodophenyl)-(3-methyltriazol-4-yl)methyl]-1-methyl-1,8-naphthyridin-2-one?

The InChIKey is MSIFFXAPAZYAHS-RUZDIDTESA-N. The full InChI is InChI=1S/C25H19ClIN5O2/c1-31-23(33)12-20(15-4-3-5-18(26)10-15)21-11-17(13-28-24(21)31)25(34,22-14-29-30-32(22)2)16-6-8-19(27)9-7-16/h3-14,34H,1-2H3/t25-/m1/s1.

What are the key properties of 4-(3-chlorophenyl)-6-[(R)-hydroxy-(4-iodophenyl)-(3-methyltriazol-4-yl)methyl]-1-methyl-1,8-naphthyridin-2-one?

4-(3-chlorophenyl)-6-[(R)-hydroxy-(4-iodophenyl)-(3-methyltriazol-4-yl)methyl]-1-methyl-1,8-naphthyridin-2-one has a molecular weight of 583.82 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chlorophenyl)-6-[(R)-hydroxy-(4-iodophenyl)-(3-methyltriazol-4-yl)methyl]-1-methyl-1,8-naphthyridin-2-one is sourced from PubChem (CID 70891820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).