(3S,3aS)-3-(aminomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(azidomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(3-cyclobutyl-3-oxopropyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;cyclobutanecarbonyl chloride;molecular hydrogen

C59H68ClF3N10O14 — CID 159518512

About (3S,3aS)-3-(aminomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(azidomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(3-cyclobutyl-3-oxopropyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;cyclobutanecarbonyl chloride;molecular hydrogen

(3S,3aS)-3-(aminomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(azidomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(3-cyclobutyl-3-oxopropyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;cyclobutanecarbonyl chloride;molecular hydrogen (PubChem CID 159518512) has the molecular formula C59H68ClF3N10O14 and a molecular weight of 1233.70 g/mol. Its IUPAC name is (3S,3aS)-3-(aminomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(azidomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(3-cyclobutyl-3-oxopropyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;cyclobutanecarbonyl chloride;molecular hydrogen.

Molecular Properties

• Compound Name: (3S,3aS)-3-(aminomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(azidomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(3-cyclobutyl-3-oxopropyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;cyclobutanecarbonyl chloride;molecular hydrogen
• PubChem CID: 159518512
• Molecular Formula: C59H68ClF3N10O14
• Molecular Weight: 1233.70 g/mol
• Exact Mass: 1232.46
• IUPAC Name: (3S,3aS)-3-(aminomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(azidomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(3-cyclobutyl-3-oxopropyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;cyclobutanecarbonyl chloride;molecular hydrogen
• SMILES: NC[C@@H]1OC(=O)N2c3cc(F)c(N4CC5(COC5)C4)cc3OC[C@@H]12.O=C(CC[C@@H]1OC(=O)N2c3cc(F)c(N4CC5(COC5)C4)cc3OC[C@@H]12)C1CCC1.O=C(Cl)C1CCC1.[H][H].[N-]=[N+]=NC[C@@H]1OC(=O)N2c3cc(F)c(N4CC5(COC5)C4)cc3OC[C@@H]12
• InChI: InChI=1S/C22H25FN2O5.C16H16FN5O4.C16H18FN3O4.C5H7ClO.H2/c23-14-6-16-20(7-15(14)24-9-22(10-24)11-28-12-22)29-8-17-19(30-21(27)25(16)17)5-4-18(26)13-2-1-3-13;17-9-1-11-13(2-10(9)21-5-16(6-21)7-24-8-16)25-4-12-14(3-19-20-18)26-15(23)22(11)12;17-9-1-11-13(2-10(9)19-5-16(6-19)7-22-8-16)23-4-12-14(3-18)24-15(21)20(11)12;6-5(7)4-2-1-3-4;/h6-7,13,17,19H,1-5,8-12H2;1-2,12,14H,3-8H2;1-2,12,14H,3-8,18H2;4H,1-3H2;1H/t17-,19-;2*12-,14-;;/m000../s1
• InChIKey: MBMWGENFCYAISC-SKTAIOIKSA-N
• XLogP: 7.46
• TPSA: 262.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.70
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-3-(aminomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(azidomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(3-cyclobutyl-3-oxopropyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;cyclobutanecarbonyl chloride;molecular hydrogen?

The IUPAC name of (3S,3aS)-3-(aminomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(azidomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(3-cyclobutyl-3-oxopropyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;cyclobutanecarbonyl chloride;molecular hydrogen (CID 159518512) is (3S,3aS)-3-(aminomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(azidomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(3-cyclobutyl-3-oxopropyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;cyclobutanecarbonyl chloride;molecular hydrogen.

What is the SMILES notation for (3S,3aS)-3-(aminomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(azidomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(3-cyclobutyl-3-oxopropyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;cyclobutanecarbonyl chloride;molecular hydrogen?

The canonical SMILES for (3S,3aS)-3-(aminomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(azidomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(3-cyclobutyl-3-oxopropyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;cyclobutanecarbonyl chloride;molecular hydrogen is NC[C@@H]1OC(=O)N2c3cc(F)c(N4CC5(COC5)C4)cc3OC[C@@H]12.O=C(CC[C@@H]1OC(=O)N2c3cc(F)c(N4CC5(COC5)C4)cc3OC[C@@H]12)C1CCC1.O=C(Cl)C1CCC1.[H][H].[N-]=[N+]=NC[C@@H]1OC(=O)N2c3cc(F)c(N4CC5(COC5)C4)cc3OC[C@@H]12.

What is the InChIKey of (3S,3aS)-3-(aminomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(azidomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(3-cyclobutyl-3-oxopropyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;cyclobutanecarbonyl chloride;molecular hydrogen?

The InChIKey is MBMWGENFCYAISC-SKTAIOIKSA-N. The full InChI is InChI=1S/C22H25FN2O5.C16H16FN5O4.C16H18FN3O4.C5H7ClO.H2/c23-14-6-16-20(7-15(14)24-9-22(10-24)11-28-12-22)29-8-17-19(30-21(27)25(16)17)5-4-18(26)13-2-1-3-13;17-9-1-11-13(2-10(9)21-5-16(6-21)7-24-8-16)25-4-12-14(3-19-20-18)26-15(23)22(11)12;17-9-1-11-13(2-10(9)19-5-16(6-19)7-22-8-16)23-4-12-14(3-18)24-15(21)20(11)12;6-5(7)4-2-1-3-4;/h6-7,13,17,19H,1-5,8-12H2;1-2,12,14H,3-8H2;1-2,12,14H,3-8,18H2;4H,1-3H2;1H/t17-,19-;2*12-,14-;;/m000../s1.

What are the key properties of (3S,3aS)-3-(aminomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(azidomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(3-cyclobutyl-3-oxopropyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;cyclobutanecarbonyl chloride;molecular hydrogen?

(3S,3aS)-3-(aminomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(azidomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(3-cyclobutyl-3-oxopropyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;cyclobutanecarbonyl chloride;molecular hydrogen has a molecular weight of 1233.70 g/mol, XLogP of 7.46, 11 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS)-3-(aminomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(azidomethyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;(3S,3aS)-3-(3-cyclobutyl-3-oxopropyl)-8-fluoro-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-1-one;cyclobutanecarbonyl chloride;molecular hydrogen is sourced from PubChem (CID 159518512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).