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

C28H27N5O4S — CID 170545008

About (2R)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-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-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170545008) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is (2R)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-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-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• PubChem CID: 170545008
• Molecular Formula: C28H27N5O4S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.18
• IUPAC Name: (2R)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• SMILES: C[C@@H]1COCc2ccc(C(=O)NCc3cc4nc(-c5cccc(N6CCC6)n5)ccc4cn3)cc2S1(=O)=O
• InChI: InChI=1S/C28H27N5O4S/c1-18-16-37-17-21-7-6-19(12-26(21)38(18,35)36)28(34)30-15-22-13-25-20(14-29-22)8-9-24(31-25)23-4-2-5-27(32-23)33-10-3-11-33/h2,4-9,12-14,18H,3,10-11,15-17H2,1H3,(H,30,34)/t18-/m1/s1
• InChIKey: BQGVRTUPJXXMBO-GOSISDBHSA-N
• XLogP: 3.52
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	3.52
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-methyl-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-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170545008) is (2R)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-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-methyl-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-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is C[C@@H]1COCc2ccc(C(=O)NCc3cc4nc(-c5cccc(N6CCC6)n5)ccc4cn3)cc2S1(=O)=O.

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

The InChIKey is BQGVRTUPJXXMBO-GOSISDBHSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-18-16-37-17-21-7-6-19(12-26(21)38(18,35)36)28(34)30-15-22-13-25-20(14-29-22)8-9-24(31-25)23-4-2-5-27(32-23)33-10-3-11-33/h2,4-9,12-14,18H,3,10-11,15-17H2,1H3,(H,30,34)/t18-/m1/s1.

What are the key properties of (2R)-N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-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-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 3.52, 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-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170545008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).