(3R,3aS)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;[(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl 4-methylbenzenesulfonate;(3S,3aS)-8-fluoro-3-propyl-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;methanamine;4-methylbenzenesulfonyl chloride

C62H73ClF3N7O15S5 — CID 159220373

About (3R,3aS)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;[(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl 4-methylbenzenesulfonate;(3S,3aS)-8-fluoro-3-propyl-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;methanamine;4-methylbenzenesulfonyl chloride

(3R,3aS)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;[(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl 4-methylbenzenesulfonate;(3S,3aS)-8-fluoro-3-propyl-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;methanamine;4-methylbenzenesulfonyl chloride (PubChem CID 159220373) has the molecular formula C62H73ClF3N7O15S5 and a molecular weight of 1409.08 g/mol. Its IUPAC name is (3R,3aS)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;[(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl 4-methylbenzenesulfonate;(3S,3aS)-8-fluoro-3-propyl-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;methanamine;4-methylbenzenesulfonyl chloride.

Molecular Properties

• Compound Name: (3R,3aS)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;[(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl 4-methylbenzenesulfonate;(3S,3aS)-8-fluoro-3-propyl-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;methanamine;4-methylbenzenesulfonyl chloride
• PubChem CID: 159220373
• Molecular Formula: C62H73ClF3N7O15S5
• Molecular Weight: 1409.08 g/mol
• Exact Mass: 1407.34
• IUPAC Name: (3R,3aS)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;[(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl 4-methylbenzenesulfonate;(3S,3aS)-8-fluoro-3-propyl-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;methanamine;4-methylbenzenesulfonyl chloride
• SMILES: CCC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12.CN.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OC[C@@H]2OC(=O)N3c4cc(F)c(N5CCSCC5)cc4OC[C@@H]23)cc1.O=C1O[C@@H](CO)[C@@H]2COc3cc(N4CCSCC4)c(F)cc3N12
• InChI: InChI=1S/C22H23FN2O6S2.C17H21FN2O3S.C15H17FN2O4S.C7H7ClO2S.CH5N/c1-14-2-4-15(5-3-14)33(27,28)30-13-21-19-12-29-20-11-17(24-6-8-32-9-7-24)16(23)10-18(20)25(19)22(26)31-21;1-2-3-15-14-10-22-16-9-12(19-4-6-24-7-5-19)11(18)8-13(16)20(14)17(21)23-15;16-9-5-11-13(6-10(9)17-1-3-23-4-2-17)21-8-12-14(7-19)22-15(20)18(11)12;1-6-2-4-7(5-3-6)11(8,9)10;1-2/h2-5,10-11,19,21H,6-9,12-13H2,1H3;8-9,14-15H,2-7,10H2,1H3;5-6,12,14,19H,1-4,7-8H2;2-5H,1H3;2H2,1H3/t19-,21-;14-,15-;12-,14-;;/m000../s1
• InChIKey: KRPJVDMAHXBJRO-ZWNNQIHLSA-N
• XLogP: 9.40
• TPSA: 249.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.08
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aS)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;[(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl 4-methylbenzenesulfonate;(3S,3aS)-8-fluoro-3-propyl-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;methanamine;4-methylbenzenesulfonyl chloride?

The IUPAC name of (3R,3aS)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;[(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl 4-methylbenzenesulfonate;(3S,3aS)-8-fluoro-3-propyl-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;methanamine;4-methylbenzenesulfonyl chloride (CID 159220373) is (3R,3aS)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;[(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl 4-methylbenzenesulfonate;(3S,3aS)-8-fluoro-3-propyl-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;methanamine;4-methylbenzenesulfonyl chloride.

What is the SMILES notation for (3R,3aS)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;[(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl 4-methylbenzenesulfonate;(3S,3aS)-8-fluoro-3-propyl-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;methanamine;4-methylbenzenesulfonyl chloride?

The canonical SMILES for (3R,3aS)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;[(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl 4-methylbenzenesulfonate;(3S,3aS)-8-fluoro-3-propyl-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;methanamine;4-methylbenzenesulfonyl chloride is CCC[C@@H]1OC(=O)N2c3cc(F)c(N4CCSCC4)cc3OC[C@@H]12.CN.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OC[C@@H]2OC(=O)N3c4cc(F)c(N5CCSCC5)cc4OC[C@@H]23)cc1.O=C1O[C@@H](CO)[C@@H]2COc3cc(N4CCSCC4)c(F)cc3N12.

What is the InChIKey of (3R,3aS)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;[(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl 4-methylbenzenesulfonate;(3S,3aS)-8-fluoro-3-propyl-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;methanamine;4-methylbenzenesulfonyl chloride?

The InChIKey is KRPJVDMAHXBJRO-ZWNNQIHLSA-N. The full InChI is InChI=1S/C22H23FN2O6S2.C17H21FN2O3S.C15H17FN2O4S.C7H7ClO2S.CH5N/c1-14-2-4-15(5-3-14)33(27,28)30-13-21-19-12-29-20-11-17(24-6-8-32-9-7-24)16(23)10-18(20)25(19)22(26)31-21;1-2-3-15-14-10-22-16-9-12(19-4-6-24-7-5-19)11(18)8-13(16)20(14)17(21)23-15;16-9-5-11-13(6-10(9)17-1-3-23-4-2-17)21-8-12-14(7-19)22-15(20)18(11)12;1-6-2-4-7(5-3-6)11(8,9)10;1-2/h2-5,10-11,19,21H,6-9,12-13H2,1H3;8-9,14-15H,2-7,10H2,1H3;5-6,12,14,19H,1-4,7-8H2;2-5H,1H3;2H2,1H3/t19-,21-;14-,15-;12-,14-;;/m000../s1.

What are the key properties of (3R,3aS)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;[(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl 4-methylbenzenesulfonate;(3S,3aS)-8-fluoro-3-propyl-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;methanamine;4-methylbenzenesulfonyl chloride?

(3R,3aS)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;[(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl 4-methylbenzenesulfonate;(3S,3aS)-8-fluoro-3-propyl-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;methanamine;4-methylbenzenesulfonyl chloride has a molecular weight of 1409.08 g/mol, XLogP of 9.40, 11 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS)-8-fluoro-3-(hydroxymethyl)-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;[(3R,3aS)-8-fluoro-1-oxo-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl 4-methylbenzenesulfonate;(3S,3aS)-8-fluoro-3-propyl-7-thiomorpholin-4-yl-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;methanamine;4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 159220373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).