(4R)-N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide

C29H30F2N4O5S — CID 170334139

IUPAC(4R)-N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
SMILESC[C@@H]1CN(c2cccc(/C=C/c3ccnc(CNC(=O)c4cc(F)c5c(c4)S(=O)(=O)[C@@H](F)CCO5)c3)n2)C[C@H](C)O1
InChIInChI=1S/C29H30F2N4O5S/c1-18-16-35(17-19(2)40-18)27-5-3-4-22(34-27)7-6-20-8-10-32-23(12-20)15-33-29(36)21-13-24(30)28-25(14-21)41(37,38)26(31)9-11-39-28/h3-8,10,12-14,18-19,26H,9,11,15-17H2,1-2H3,(H,33,36)/b7-6+/t18-,19+,26-/m1/s1
InChIKeyPQMNLLHPHUAXRY-YOUSMZEESA-N
MW584.65 g/mol
LogP4.18
Rot. Bonds6

About (4R)-N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide

(4R)-N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide (PubChem CID 170334139) has the molecular formula C29H30F2N4O5S and a molecular weight of 584.65 g/mol. Its IUPAC name is (4R)-N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide.

Molecular Properties

Compound Name(4R)-N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
PubChem CID170334139
Molecular FormulaC29H30F2N4O5S
Molecular Weight584.65 g/mol
Exact Mass584.19
IUPAC Name(4R)-N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
SMILESC[C@@H]1CN(c2cccc(/C=C/c3ccnc(CNC(=O)c4cc(F)c5c(c4)S(=O)(=O)[C@@H](F)CCO5)c3)n2)C[C@H](C)O1
InChIInChI=1S/C29H30F2N4O5S/c1-18-16-35(17-19(2)40-18)27-5-3-4-22(34-27)7-6-20-8-10-32-23(12-20)15-33-29(36)21-13-24(30)28-25(14-21)41(37,38)26(31)9-11-39-28/h3-8,10,12-14,18-19,26H,9,11,15-17H2,1-2H3,(H,33,36)/b7-6+/t18-,19+,26-/m1/s1
InChIKeyPQMNLLHPHUAXRY-YOUSMZEESA-N
XLogP4.18
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.65
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R)-N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The IUPAC name of (4R)-N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide (CID 170334139) is (4R)-N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide.
What is the SMILES notation for (4R)-N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The canonical SMILES for (4R)-N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide is C[C@@H]1CN(c2cccc(/C=C/c3ccnc(CNC(=O)c4cc(F)c5c(c4)S(=O)(=O)[C@@H](F)CCO5)c3)n2)C[C@H](C)O1.
What is the InChIKey of (4R)-N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The InChIKey is PQMNLLHPHUAXRY-YOUSMZEESA-N. The full InChI is InChI=1S/C29H30F2N4O5S/c1-18-16-35(17-19(2)40-18)27-5-3-4-22(34-27)7-6-20-8-10-32-23(12-20)15-33-29(36)21-13-24(30)28-25(14-21)41(37,38)26(31)9-11-39-28/h3-8,10,12-14,18-19,26H,9,11,15-17H2,1-2H3,(H,33,36)/b7-6+/t18-,19+,26-/m1/s1.
What are the key properties of (4R)-N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
(4R)-N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide has a molecular weight of 584.65 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[[4-[(E)-2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]ethenyl]-2-pyridinyl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide is sourced from PubChem (CID 170334139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).