tert-butyl 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-13-methylsulfonyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C36H44FN3O6S — CID 58993151

About tert-butyl 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-13-methylsulfonyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-13-methylsulfonyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 58993151) has the molecular formula C36H44FN3O6S and a molecular weight of 665.83 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-13-methylsulfonyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-13-methylsulfonyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• PubChem CID: 58993151
• Molecular Formula: C36H44FN3O6S
• Molecular Weight: 665.83 g/mol
• Exact Mass: 665.29
• IUPAC Name: tert-butyl 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-13-methylsulfonyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• SMILES: CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)CCCc1nc(S(C)(=O)=O)ncc1-2
• InChI: InChI=1S/C36H44FN3O6S/c1-21(2)32-27(17-16-24-18-25(45-36(6,7)44-24)19-30(41)46-35(3,4)5)31(22-12-14-23(37)15-13-22)26-10-9-11-29-28(33(26)40-32)20-38-34(39-29)47(8,42)43/h12-17,20-21,24-25H,9-11,18-19H2,1-8H3/b17-16+/t24-,25-/m1/s1
• InChIKey: IJIMSXOZJAAAIL-BYINGSIPSA-N
• XLogP: 7.02
• TPSA: 117.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.83
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-13-methylsulfonyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The IUPAC name of tert-butyl 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-13-methylsulfonyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 58993151) is tert-butyl 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-13-methylsulfonyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-13-methylsulfonyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The canonical SMILES for tert-butyl 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-13-methylsulfonyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)CCCc1nc(S(C)(=O)=O)ncc1-2.

What is the InChIKey of tert-butyl 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-13-methylsulfonyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The InChIKey is IJIMSXOZJAAAIL-BYINGSIPSA-N. The full InChI is InChI=1S/C36H44FN3O6S/c1-21(2)32-27(17-16-24-18-25(45-36(6,7)44-24)19-30(41)46-35(3,4)5)31(22-12-14-23(37)15-13-22)26-10-9-11-29-28(33(26)40-32)20-38-34(39-29)47(8,42)43/h12-17,20-21,24-25H,9-11,18-19H2,1-8H3/b17-16+/t24-,25-/m1/s1.

What are the key properties of tert-butyl 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-13-methylsulfonyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

tert-butyl 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-13-methylsulfonyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 665.83 g/mol, XLogP of 7.02, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-13-methylsulfonyl-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 58993151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).