4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide

C₃₀H₂₈F₂N₆O₄S — CID 170582344

About 4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide

4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide (PubChem CID 170582344) has the molecular formula C₃₀H₂₈F₂N₆O₄S and a molecular weight of 606.66 g/mol. Its IUPAC name is 4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide.

Molecular Properties

• Compound Name: 4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide
• PubChem CID: 170582344
• Molecular Formula: C₃₀H₂₈F₂N₆O₄S
• Molecular Weight: 606.66 g/mol
• Exact Mass: 606.19
• IUPAC Name: 4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide
• SMILES: CC1CCN1c1cnc2c(c1)OCCN2c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)C(F)CCO4)cc2n1
• InChI: InChI=1S/C30H28F2N6O4S/c1-17-4-6-37(17)21-13-24-29(34-16-21)38(7-9-41-24)27-3-2-18-14-33-20(12-23(18)36-27)15-35-30(39)19-10-22(31)28-25(11-19)43(40)26(32)5-8-42-28/h2-3,10-14,16-17,26H,4-9,15H2,1H3,(H,35,39)
• InChIKey: VWBRXHQANCJCMP-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 109.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.66
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide?

The IUPAC name of 4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide (CID 170582344) is 4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide.

What is the SMILES notation for 4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide?

The canonical SMILES for 4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide is CC1CCN1c1cnc2c(c1)OCCN2c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)C(F)CCO4)cc2n1.

What is the InChIKey of 4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide?

The InChIKey is VWBRXHQANCJCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O4S/c1-17-4-6-37(17)21-13-24-29(34-16-21)38(7-9-41-24)27-3-2-18-14-33-20(12-23(18)36-27)15-35-30(39)19-10-22(31)28-25(11-19)43(40)26(32)5-8-42-28/h2-3,10-14,16-17,26H,4-9,15H2,1H3,(H,35,39).

What are the key properties of 4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide?

4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide has a molecular weight of 606.66 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide is sourced from PubChem (CID 170582344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170582344 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.