4,9-difluoro-N-[(2-iodo-1,6-naphthyridin-7-yl)methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide

C19H14F2IN3O4S — CID 170387618

About 4,9-difluoro-N-[(2-iodo-1,6-naphthyridin-7-yl)methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide

4,9-difluoro-N-[(2-iodo-1,6-naphthyridin-7-yl)methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide (PubChem CID 170387618) has the molecular formula C19H14F2IN3O4S and a molecular weight of 545.31 g/mol. Its IUPAC name is 4,9-difluoro-N-[(2-iodo-1,6-naphthyridin-7-yl)methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide.

Molecular Properties

• Compound Name: 4,9-difluoro-N-[(2-iodo-1,6-naphthyridin-7-yl)methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
• PubChem CID: 170387618
• Molecular Formula: C19H14F2IN3O4S
• Molecular Weight: 545.31 g/mol
• Exact Mass: 544.97
• IUPAC Name: 4,9-difluoro-N-[(2-iodo-1,6-naphthyridin-7-yl)methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
• SMILES: O=C(NCc1cc2nc(I)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)C(F)CCO2
• InChI: InChI=1S/C19H14F2IN3O4S/c20-13-5-11(6-15-18(13)29-4-3-16(21)30(15,27)28)19(26)24-9-12-7-14-10(8-23-12)1-2-17(22)25-14/h1-2,5-8,16H,3-4,9H2,(H,24,26)
• InChIKey: IIOCWZSSHFZOTO-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 98.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.31
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,9-difluoro-N-[(2-iodo-1,6-naphthyridin-7-yl)methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?

The IUPAC name of 4,9-difluoro-N-[(2-iodo-1,6-naphthyridin-7-yl)methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide (CID 170387618) is 4,9-difluoro-N-[(2-iodo-1,6-naphthyridin-7-yl)methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide.

What is the SMILES notation for 4,9-difluoro-N-[(2-iodo-1,6-naphthyridin-7-yl)methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?

The canonical SMILES for 4,9-difluoro-N-[(2-iodo-1,6-naphthyridin-7-yl)methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide is O=C(NCc1cc2nc(I)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)C(F)CCO2.

What is the InChIKey of 4,9-difluoro-N-[(2-iodo-1,6-naphthyridin-7-yl)methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?

The InChIKey is IIOCWZSSHFZOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2IN3O4S/c20-13-5-11(6-15-18(13)29-4-3-16(21)30(15,27)28)19(26)24-9-12-7-14-10(8-23-12)1-2-17(22)25-14/h1-2,5-8,16H,3-4,9H2,(H,24,26).

What are the key properties of 4,9-difluoro-N-[(2-iodo-1,6-naphthyridin-7-yl)methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?

4,9-difluoro-N-[(2-iodo-1,6-naphthyridin-7-yl)methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide has a molecular weight of 545.31 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9-difluoro-N-[(2-iodo-1,6-naphthyridin-7-yl)methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide is sourced from PubChem (CID 170387618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).