N-[[2-(6-fluoro-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

C27H24FN5O4S — CID 170544538

About N-[[2-(6-fluoro-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

N-[[2-(6-fluoro-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170544538) has the molecular formula C27H24FN5O4S and a molecular weight of 533.59 g/mol. Its IUPAC name is N-[[2-(6-fluoro-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(6-fluoro-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• PubChem CID: 170544538
• Molecular Formula: C27H24FN5O4S
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.15
• IUPAC Name: N-[[2-(6-fluoro-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• SMILES: O=C(NCc1cc2nc(N3CCCc4cc(F)cnc43)ccc2cn1)c1ccc2c(c1)S(=O)(=O)CCOC2
• InChI: InChI=1S/C27H24FN5O4S/c28-21-10-17-2-1-7-33(26(17)30-14-21)25-6-5-19-13-29-22(12-23(19)32-25)15-31-27(34)18-3-4-20-16-37-8-9-38(35,36)24(20)11-18/h3-6,10-14H,1-2,7-9,15-16H2,(H,31,34)
• InChIKey: BXKGTTIUVMFVNA-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-(6-fluoro-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The IUPAC name of N-[[2-(6-fluoro-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170544538) is N-[[2-(6-fluoro-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

What is the SMILES notation for N-[[2-(6-fluoro-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The canonical SMILES for N-[[2-(6-fluoro-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is O=C(NCc1cc2nc(N3CCCc4cc(F)cnc43)ccc2cn1)c1ccc2c(c1)S(=O)(=O)CCOC2.

What is the InChIKey of N-[[2-(6-fluoro-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The InChIKey is BXKGTTIUVMFVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O4S/c28-21-10-17-2-1-7-33(26(17)30-14-21)25-6-5-19-13-29-22(12-23(19)32-25)15-31-27(34)18-3-4-20-16-37-8-9-38(35,36)24(20)11-18/h3-6,10-14H,1-2,7-9,15-16H2,(H,31,34).

What are the key properties of N-[[2-(6-fluoro-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

N-[[2-(6-fluoro-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 533.59 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(6-fluoro-3,4-dihydro-2H-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170544538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).