(2R)-6-chloro-N-[[6-[6-(difluoromethoxy)-2-pyridinyl]isoquinolin-3-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

C26H19ClF3N3O5S — CID 170337788

About (2R)-6-chloro-N-[[6-[6-(difluoromethoxy)-2-pyridinyl]isoquinolin-3-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

(2R)-6-chloro-N-[[6-[6-(difluoromethoxy)-2-pyridinyl]isoquinolin-3-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170337788) has the molecular formula C26H19ClF3N3O5S and a molecular weight of 577.97 g/mol. Its IUPAC name is (2R)-6-chloro-N-[[6-[6-(difluoromethoxy)-2-pyridinyl]isoquinolin-3-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

• Compound Name: (2R)-6-chloro-N-[[6-[6-(difluoromethoxy)-2-pyridinyl]isoquinolin-3-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• PubChem CID: 170337788
• Molecular Formula: C26H19ClF3N3O5S
• Molecular Weight: 577.97 g/mol
• Exact Mass: 577.07
• IUPAC Name: (2R)-6-chloro-N-[[6-[6-(difluoromethoxy)-2-pyridinyl]isoquinolin-3-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• SMILES: O=C(NCc1cc2cc(-c3cccc(OC(F)F)n3)ccc2cn1)c1cc(Cl)c2c(c1)S(=O)(=O)[C@@H](F)COC2
• InChI: InChI=1S/C26H19ClF3N3O5S/c27-20-8-17(9-22-19(20)12-37-13-23(28)39(22,35)36)25(34)32-11-18-7-16-6-14(4-5-15(16)10-31-18)21-2-1-3-24(33-21)38-26(29)30/h1-10,23,26H,11-13H2,(H,32,34)/t23-/m1/s1
• InChIKey: RRRAYGHVNXQWHJ-HSZRJFAPSA-N
• XLogP: 5.08
• TPSA: 107.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.97
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-6-chloro-N-[[6-[6-(difluoromethoxy)-2-pyridinyl]isoquinolin-3-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170337788) is (2R)-6-chloro-N-[[6-[6-(difluoromethoxy)-2-pyridinyl]isoquinolin-3-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

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

The canonical SMILES for (2R)-6-chloro-N-[[6-[6-(difluoromethoxy)-2-pyridinyl]isoquinolin-3-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is O=C(NCc1cc2cc(-c3cccc(OC(F)F)n3)ccc2cn1)c1cc(Cl)c2c(c1)S(=O)(=O)[C@@H](F)COC2.

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

The InChIKey is RRRAYGHVNXQWHJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H19ClF3N3O5S/c27-20-8-17(9-22-19(20)12-37-13-23(28)39(22,35)36)25(34)32-11-18-7-16-6-14(4-5-15(16)10-31-18)21-2-1-3-24(33-21)38-26(29)30/h1-10,23,26H,11-13H2,(H,32,34)/t23-/m1/s1.

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

(2R)-6-chloro-N-[[6-[6-(difluoromethoxy)-2-pyridinyl]isoquinolin-3-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 577.97 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-chloro-N-[[6-[6-(difluoromethoxy)-2-pyridinyl]isoquinolin-3-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170337788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).