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

C26H19F4N3O5S — CID 170337713

IUPAC(2R)-N-[[2-[3-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESO=C(NCc1cc2nc(-c3cccc(OC(F)F)c3)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)COC2
InChIInChI=1S/C26H19F4N3O5S/c27-20-7-16(8-23-19(20)12-37-13-24(28)39(23,35)36)25(34)32-11-17-9-22-15(10-31-17)4-5-21(33-22)14-2-1-3-18(6-14)38-26(29)30/h1-10,24,26H,11-13H2,(H,32,34)/t24-/m1/s1
InChIKeyJKJSUZOMTADRFW-XMMPIXPASA-N
MW561.51 g/mol
LogP4.57
Rot. Bonds6

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

(2R)-N-[[2-[3-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170337713) has the molecular formula C26H19F4N3O5S and a molecular weight of 561.51 g/mol. Its IUPAC name is (2R)-N-[[2-[3-(difluoromethoxy)phenyl]-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-[3-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
PubChem CID170337713
Molecular FormulaC26H19F4N3O5S
Molecular Weight561.51 g/mol
Exact Mass561.10
IUPAC Name(2R)-N-[[2-[3-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESO=C(NCc1cc2nc(-c3cccc(OC(F)F)c3)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)COC2
InChIInChI=1S/C26H19F4N3O5S/c27-20-7-16(8-23-19(20)12-37-13-24(28)39(23,35)36)25(34)32-11-17-9-22-15(10-31-17)4-5-21(33-22)14-2-1-3-18(6-14)38-26(29)30/h1-10,24,26H,11-13H2,(H,32,34)/t24-/m1/s1
InChIKeyJKJSUZOMTADRFW-XMMPIXPASA-N
XLogP4.57
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-N-[[2-[3-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-[3-(difluoromethoxy)phenyl]-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-[3-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170337713) is (2R)-N-[[2-[3-(difluoromethoxy)phenyl]-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-[3-(difluoromethoxy)phenyl]-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-[3-(difluoromethoxy)phenyl]-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(OC(F)F)c3)ccc2cn1)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)COC2.
What is the InChIKey of (2R)-N-[[2-[3-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The InChIKey is JKJSUZOMTADRFW-XMMPIXPASA-N. The full InChI is InChI=1S/C26H19F4N3O5S/c27-20-7-16(8-23-19(20)12-37-13-24(28)39(23,35)36)25(34)32-11-17-9-22-15(10-31-17)4-5-21(33-22)14-2-1-3-18(6-14)38-26(29)30/h1-10,24,26H,11-13H2,(H,32,34)/t24-/m1/s1.
What are the key properties of (2R)-N-[[2-[3-(difluoromethoxy)phenyl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
(2R)-N-[[2-[3-(difluoromethoxy)phenyl]-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 561.51 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[2-[3-(difluoromethoxy)phenyl]-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 170337713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).