(5S)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,10-difluoro-6,6-dioxo-2,3,4,5-tetrahydro-1,6λ6-benzoxathiocine-8-carboxamide

C31H31F2N5O5S — CID 170388033

IUPAC(5S)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,10-difluoro-6,6-dioxo-2,3,4,5-tetrahydro-1,6λ6-benzoxathiocine-8-carboxamide
SMILESC[C@@H]1CN(c2cccc(-c3ccc4cnc(CNC(=O)c5cc(F)c6c(c5)S(=O)(=O)[C@H](F)CCCO6)cc4n3)n2)C[C@H](C)O1
InChIInChI=1S/C31H31F2N5O5S/c1-18-16-38(17-19(2)43-18)29-7-3-5-24(37-29)25-9-8-20-14-34-22(13-26(20)36-25)15-35-31(39)21-11-23(32)30-27(12-21)44(40,41)28(33)6-4-10-42-30/h3,5,7-9,11-14,18-19,28H,4,6,10,15-17H2,1-2H3,(H,35,39)/t18-,19+,28-/m0/s1
InChIKeyLEHSKOBNRMVSBM-ILLIAVPXSA-N
MW623.68 g/mol
LogP4.62
Rot. Bonds5

About (5S)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,10-difluoro-6,6-dioxo-2,3,4,5-tetrahydro-1,6λ6-benzoxathiocine-8-carboxamide

(5S)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,10-difluoro-6,6-dioxo-2,3,4,5-tetrahydro-1,6λ6-benzoxathiocine-8-carboxamide (PubChem CID 170388033) has the molecular formula C31H31F2N5O5S and a molecular weight of 623.68 g/mol. Its IUPAC name is (5S)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,10-difluoro-6,6-dioxo-2,3,4,5-tetrahydro-1,6λ6-benzoxathiocine-8-carboxamide.

Molecular Properties

Compound Name(5S)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,10-difluoro-6,6-dioxo-2,3,4,5-tetrahydro-1,6λ6-benzoxathiocine-8-carboxamide
PubChem CID170388033
Molecular FormulaC31H31F2N5O5S
Molecular Weight623.68 g/mol
Exact Mass623.20
IUPAC Name(5S)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,10-difluoro-6,6-dioxo-2,3,4,5-tetrahydro-1,6λ6-benzoxathiocine-8-carboxamide
SMILESC[C@@H]1CN(c2cccc(-c3ccc4cnc(CNC(=O)c5cc(F)c6c(c5)S(=O)(=O)[C@H](F)CCCO6)cc4n3)n2)C[C@H](C)O1
InChIInChI=1S/C31H31F2N5O5S/c1-18-16-38(17-19(2)43-18)29-7-3-5-24(37-29)25-9-8-20-14-34-22(13-26(20)36-25)15-35-31(39)21-11-23(32)30-27(12-21)44(40,41)28(33)6-4-10-42-30/h3,5,7-9,11-14,18-19,28H,4,6,10,15-17H2,1-2H3,(H,35,39)/t18-,19+,28-/m0/s1
InChIKeyLEHSKOBNRMVSBM-ILLIAVPXSA-N
XLogP4.62
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.68
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5S)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,10-difluoro-6,6-dioxo-2,3,4,5-tetrahydro-1,6λ6-benzoxathiocine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,10-difluoro-6,6-dioxo-2,3,4,5-tetrahydro-1,6λ6-benzoxathiocine-8-carboxamide?
The IUPAC name of (5S)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,10-difluoro-6,6-dioxo-2,3,4,5-tetrahydro-1,6λ6-benzoxathiocine-8-carboxamide (CID 170388033) is (5S)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,10-difluoro-6,6-dioxo-2,3,4,5-tetrahydro-1,6λ6-benzoxathiocine-8-carboxamide.
What is the SMILES notation for (5S)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,10-difluoro-6,6-dioxo-2,3,4,5-tetrahydro-1,6λ6-benzoxathiocine-8-carboxamide?
The canonical SMILES for (5S)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,10-difluoro-6,6-dioxo-2,3,4,5-tetrahydro-1,6λ6-benzoxathiocine-8-carboxamide is C[C@@H]1CN(c2cccc(-c3ccc4cnc(CNC(=O)c5cc(F)c6c(c5)S(=O)(=O)[C@H](F)CCCO6)cc4n3)n2)C[C@H](C)O1.
What is the InChIKey of (5S)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,10-difluoro-6,6-dioxo-2,3,4,5-tetrahydro-1,6λ6-benzoxathiocine-8-carboxamide?
The InChIKey is LEHSKOBNRMVSBM-ILLIAVPXSA-N. The full InChI is InChI=1S/C31H31F2N5O5S/c1-18-16-38(17-19(2)43-18)29-7-3-5-24(37-29)25-9-8-20-14-34-22(13-26(20)36-25)15-35-31(39)21-11-23(32)30-27(12-21)44(40,41)28(33)6-4-10-42-30/h3,5,7-9,11-14,18-19,28H,4,6,10,15-17H2,1-2H3,(H,35,39)/t18-,19+,28-/m0/s1.
What are the key properties of (5S)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,10-difluoro-6,6-dioxo-2,3,4,5-tetrahydro-1,6λ6-benzoxathiocine-8-carboxamide?
(5S)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,10-difluoro-6,6-dioxo-2,3,4,5-tetrahydro-1,6λ6-benzoxathiocine-8-carboxamide has a molecular weight of 623.68 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,10-difluoro-6,6-dioxo-2,3,4,5-tetrahydro-1,6λ6-benzoxathiocine-8-carboxamide is sourced from PubChem (CID 170388033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).