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

C27H23F2N5O4S — CID 170388894

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

(2R)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170388894) has the molecular formula C27H23F2N5O4S and a molecular weight of 551.58 g/mol. Its IUPAC name is (2R)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• PubChem CID: 170388894
• Molecular Formula: C27H23F2N5O4S
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.14
• IUPAC Name: (2R)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• SMILES: O=C(NCc1cc2nc(-c3cccc(N4CCC4)n3)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)COC2
• InChI: InChI=1S/C27H23F2N5O4S/c28-20-9-17(10-24-19(20)14-38-15-25(29)39(24,36)37)27(35)31-13-18-11-23-16(12-30-18)5-6-22(32-23)21-3-1-4-26(33-21)34-7-2-8-34/h1,3-6,9-12,25H,2,7-8,13-15H2,(H,31,35)/t25-/m1/s1
• InChIKey: SNQITWSBTFDWQB-RUZDIDTESA-N
• XLogP: 3.57
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170388894) is (2R)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

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

The canonical SMILES for (2R)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is O=C(NCc1cc2nc(-c3cccc(N4CCC4)n3)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)COC2.

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

The InChIKey is SNQITWSBTFDWQB-RUZDIDTESA-N. The full InChI is InChI=1S/C27H23F2N5O4S/c28-20-9-17(10-24-19(20)14-38-15-25(29)39(24,36)37)27(35)31-13-18-11-23-16(12-30-18)5-6-22(32-23)21-3-1-4-26(33-21)34-7-2-8-34/h1,3-6,9-12,25H,2,7-8,13-15H2,(H,31,35)/t25-/m1/s1.

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

(2R)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 551.58 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170388894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).