methyl (3R,3aR,9bR)-3-(3-fluorophenyl)-1-methyl-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate

C19H18FNO3S — CID 139087544

IUPACmethyl (3R,3aR,9bR)-3-(3-fluorophenyl)-1-methyl-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate
SMILESCOC(=O)[C@@]12CSc3ccccc3[C@@H]1N(C)O[C@@H]2c1cccc(F)c1
InChIInChI=1S/C19H18FNO3S/c1-21-16-14-8-3-4-9-15(14)25-11-19(16,18(22)23-2)17(24-21)12-6-5-7-13(20)10-12/h3-10,16-17H,11H2,1-2H3/t16-,17+,19-/m0/s1
InChIKeyXHFUKKZQTKVLMG-SCTDSRPQSA-N
MW359.42 g/mol
LogP3.75
Rot. Bonds2

About methyl (3R,3aR,9bR)-3-(3-fluorophenyl)-1-methyl-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate

methyl (3R,3aR,9bR)-3-(3-fluorophenyl)-1-methyl-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate (PubChem CID 139087544) has the molecular formula C19H18FNO3S and a molecular weight of 359.42 g/mol. Its IUPAC name is methyl (3R,3aR,9bR)-3-(3-fluorophenyl)-1-methyl-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aR,9bR)-3-(3-fluorophenyl)-1-methyl-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate
PubChem CID139087544
Molecular FormulaC19H18FNO3S
Molecular Weight359.42 g/mol
Exact Mass359.10
IUPAC Namemethyl (3R,3aR,9bR)-3-(3-fluorophenyl)-1-methyl-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate
SMILESCOC(=O)[C@@]12CSc3ccccc3[C@@H]1N(C)O[C@@H]2c1cccc(F)c1
InChIInChI=1S/C19H18FNO3S/c1-21-16-14-8-3-4-9-15(14)25-11-19(16,18(22)23-2)17(24-21)12-6-5-7-13(20)10-12/h3-10,16-17H,11H2,1-2H3/t16-,17+,19-/m0/s1
InChIKeyXHFUKKZQTKVLMG-SCTDSRPQSA-N
XLogP3.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3R,3aR,9bR)-3-(3-fluorophenyl)-1-methyl-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate with MolForge

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Related Compounds

Methyl 1-methyl-3-(o-tolyl)-3,3a,4,9b-tetrahydro-1H-thiochromeno[4,3-c]isoxazole-3a-carboxylate
CID 139087361

Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aR,9bR)-3-(3-fluorophenyl)-1-methyl-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate?
The IUPAC name of methyl (3R,3aR,9bR)-3-(3-fluorophenyl)-1-methyl-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate (CID 139087544) is methyl (3R,3aR,9bR)-3-(3-fluorophenyl)-1-methyl-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate.
What is the SMILES notation for methyl (3R,3aR,9bR)-3-(3-fluorophenyl)-1-methyl-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate?
The canonical SMILES for methyl (3R,3aR,9bR)-3-(3-fluorophenyl)-1-methyl-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate is COC(=O)[C@@]12CSc3ccccc3[C@@H]1N(C)O[C@@H]2c1cccc(F)c1.
What is the InChIKey of methyl (3R,3aR,9bR)-3-(3-fluorophenyl)-1-methyl-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate?
The InChIKey is XHFUKKZQTKVLMG-SCTDSRPQSA-N. The full InChI is InChI=1S/C19H18FNO3S/c1-21-16-14-8-3-4-9-15(14)25-11-19(16,18(22)23-2)17(24-21)12-6-5-7-13(20)10-12/h3-10,16-17H,11H2,1-2H3/t16-,17+,19-/m0/s1.
What are the key properties of methyl (3R,3aR,9bR)-3-(3-fluorophenyl)-1-methyl-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate?
methyl (3R,3aR,9bR)-3-(3-fluorophenyl)-1-methyl-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aR,9bR)-3-(3-fluorophenyl)-1-methyl-4,9b-dihydro-3H-thiochromeno[4,3-c][1,2]oxazole-3a-carboxylate is sourced from PubChem (CID 139087544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).