(3R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3,8-difluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-6-carboxamide

C29H27F2N5O5S — CID 170390441

IUPAC(3R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3,8-difluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-6-carboxamide
SMILESC[C@@H]1CN(c2cccc(-c3ccc4cnc(CNC(=O)c5cc(F)c6c(c5)S(=O)(=O)[C@@H](F)CO6)cc4n3)n2)C[C@H](C)O1
InChIInChI=1S/C29H27F2N5O5S/c1-16-13-36(14-17(2)41-16)27-5-3-4-22(35-27)23-7-6-18-11-32-20(10-24(18)34-23)12-33-29(37)19-8-21(30)28-25(9-19)42(38,39)26(31)15-40-28/h3-11,16-17,26H,12-15H2,1-2H3,(H,33,37)/t16-,17+,26-/m1/s1
InChIKeySSTJBUIPIQZXSW-KRXBEKAOSA-N
MW595.63 g/mol
LogP3.84
Rot. Bonds5

About (3R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3,8-difluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-6-carboxamide

(3R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3,8-difluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-6-carboxamide (PubChem CID 170390441) has the molecular formula C29H27F2N5O5S and a molecular weight of 595.63 g/mol. Its IUPAC name is (3R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3,8-difluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-6-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3,8-difluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-6-carboxamide
PubChem CID170390441
Molecular FormulaC29H27F2N5O5S
Molecular Weight595.63 g/mol
Exact Mass595.17
IUPAC Name(3R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3,8-difluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-6-carboxamide
SMILESC[C@@H]1CN(c2cccc(-c3ccc4cnc(CNC(=O)c5cc(F)c6c(c5)S(=O)(=O)[C@@H](F)CO6)cc4n3)n2)C[C@H](C)O1
InChIInChI=1S/C29H27F2N5O5S/c1-16-13-36(14-17(2)41-16)27-5-3-4-22(35-27)23-7-6-18-11-32-20(10-24(18)34-23)12-33-29(37)19-8-21(30)28-25(9-19)42(38,39)26(31)15-40-28/h3-11,16-17,26H,12-15H2,1-2H3,(H,33,37)/t16-,17+,26-/m1/s1
InChIKeySSTJBUIPIQZXSW-KRXBEKAOSA-N
XLogP3.84
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.63
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3,8-difluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3,8-difluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-6-carboxamide?
The IUPAC name of (3R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3,8-difluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-6-carboxamide (CID 170390441) is (3R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3,8-difluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-6-carboxamide.
What is the SMILES notation for (3R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3,8-difluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-6-carboxamide?
The canonical SMILES for (3R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3,8-difluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-6-carboxamide is C[C@@H]1CN(c2cccc(-c3ccc4cnc(CNC(=O)c5cc(F)c6c(c5)S(=O)(=O)[C@@H](F)CO6)cc4n3)n2)C[C@H](C)O1.
What is the InChIKey of (3R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3,8-difluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-6-carboxamide?
The InChIKey is SSTJBUIPIQZXSW-KRXBEKAOSA-N. The full InChI is InChI=1S/C29H27F2N5O5S/c1-16-13-36(14-17(2)41-16)27-5-3-4-22(35-27)23-7-6-18-11-32-20(10-24(18)34-23)12-33-29(37)19-8-21(30)28-25(9-19)42(38,39)26(31)15-40-28/h3-11,16-17,26H,12-15H2,1-2H3,(H,33,37)/t16-,17+,26-/m1/s1.
What are the key properties of (3R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3,8-difluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-6-carboxamide?
(3R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3,8-difluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-6-carboxamide has a molecular weight of 595.63 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3,8-difluoro-4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiine-6-carboxamide is sourced from PubChem (CID 170390441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).