4-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide

C29H32FN3O5S — CID 46903943

IUPAC4-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H32FN3O5S/c1-20-17-33(21(2)19-34)29(35)26-15-23(10-9-22-7-5-4-6-8-22)16-31-28(26)38-27(20)18-32(3)39(36,37)25-13-11-24(30)12-14-25/h4-16,20-21,27,34H,17-19H2,1-3H3/b10-9+/t20-,21+,27-/m1/s1
InChIKeyUZKSGMJQHXLFHR-BXXBOMOZSA-N
MW553.66 g/mol
LogP3.93
Rot. Bonds8

About 4-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide

4-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide (PubChem CID 46903943) has the molecular formula C29H32FN3O5S and a molecular weight of 553.66 g/mol. Its IUPAC name is 4-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide
PubChem CID46903943
Molecular FormulaC29H32FN3O5S
Molecular Weight553.66 g/mol
Exact Mass553.20
IUPAC Name4-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H32FN3O5S/c1-20-17-33(21(2)19-34)29(35)26-15-23(10-9-22-7-5-4-6-8-22)16-31-28(26)38-27(20)18-32(3)39(36,37)25-13-11-24(30)12-14-25/h4-16,20-21,27,34H,17-19H2,1-3H3/b10-9+/t20-,21+,27-/m1/s1
InChIKeyUZKSGMJQHXLFHR-BXXBOMOZSA-N
XLogP3.93
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide (CID 46903943) is 4-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide?
The InChIKey is UZKSGMJQHXLFHR-BXXBOMOZSA-N. The full InChI is InChI=1S/C29H32FN3O5S/c1-20-17-33(21(2)19-34)29(35)26-15-23(10-9-22-7-5-4-6-8-22)16-31-28(26)38-27(20)18-32(3)39(36,37)25-13-11-24(30)12-14-25/h4-16,20-21,27,34H,17-19H2,1-3H3/b10-9+/t20-,21+,27-/m1/s1.
What are the key properties of 4-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide?
4-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide has a molecular weight of 553.66 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 46903943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).