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

C26H22ClN3O5S — CID 170544774

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

N-[[2-(4-chloro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170544774) has the molecular formula C26H22ClN3O5S and a molecular weight of 524.00 g/mol. Its IUPAC name is N-[[2-(4-chloro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(4-chloro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• PubChem CID: 170544774
• Molecular Formula: C26H22ClN3O5S
• Molecular Weight: 524.00 g/mol
• Exact Mass: 523.10
• IUPAC Name: N-[[2-(4-chloro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• SMILES: COc1cc(Cl)ccc1-c1ccc2cnc(CNC(=O)c3ccc4c(c3)S(=O)(=O)CCOC4)cc2n1
• InChI: InChI=1S/C26H22ClN3O5S/c1-34-24-11-19(27)5-6-21(24)22-7-4-17-13-28-20(12-23(17)30-22)14-29-26(31)16-2-3-18-15-35-8-9-36(32,33)25(18)10-16/h2-7,10-13H,8-9,14-15H2,1H3,(H,29,31)
• InChIKey: WXECRRJCTFATBA-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 107.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.00
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[2-(4-chloro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170544774) is N-[[2-(4-chloro-2-methoxyphenyl)-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-(4-chloro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The canonical SMILES for N-[[2-(4-chloro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is COc1cc(Cl)ccc1-c1ccc2cnc(CNC(=O)c3ccc4c(c3)S(=O)(=O)CCOC4)cc2n1.

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

The InChIKey is WXECRRJCTFATBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O5S/c1-34-24-11-19(27)5-6-21(24)22-7-4-17-13-28-20(12-23(17)30-22)14-29-26(31)16-2-3-18-15-35-8-9-36(32,33)25(18)10-16/h2-7,10-13H,8-9,14-15H2,1H3,(H,29,31).

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

N-[[2-(4-chloro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 524.00 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(4-chloro-2-methoxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170544774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).