8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione

C27H24FIN2O3 — CID 153492086

About 8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione

8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione (PubChem CID 153492086) has the molecular formula C27H24FIN2O3 and a molecular weight of 570.40 g/mol. Its IUPAC name is 8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

• Compound Name: 8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione
• PubChem CID: 153492086
• Molecular Formula: C27H24FIN2O3
• Molecular Weight: 570.40 g/mol
• Exact Mass: 570.08
• IUPAC Name: 8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione
• SMILES: Cc1c(Cc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(Cc3cccc(N)c3)c2oc1=O
• InChI: InChI=1S/C27H24FIN2O3/c1-14-21(12-17-6-7-18(29)13-23(17)28)24-25(34-27(14)33)22(11-16-4-3-5-19(30)10-16)15(2)31(26(24)32)20-8-9-20/h3-7,10,13,20H,8-9,11-12,30H2,1-2H3
• InChIKey: JJIZEIDSCVBTGE-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 78.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.40
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?

The IUPAC name of 8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione (CID 153492086) is 8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione.

What is the SMILES notation for 8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?

The canonical SMILES for 8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione is Cc1c(Cc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(Cc3cccc(N)c3)c2oc1=O.

What is the InChIKey of 8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?

The InChIKey is JJIZEIDSCVBTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FIN2O3/c1-14-21(12-17-6-7-18(29)13-23(17)28)24-25(34-27(14)33)22(11-16-4-3-5-19(30)10-16)15(2)31(26(24)32)20-8-9-20/h3-7,10,13,20H,8-9,11-12,30H2,1-2H3.

What are the key properties of 8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?

8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 570.40 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3-aminophenyl)methyl]-6-cyclopropyl-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 153492086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).