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

C39H46FN5O4 — CID 58993094

About tert-butyl 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-13-(2-methyltetrazol-5-yl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-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-(2-methyltetrazol-5-yl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 58993094) has the molecular formula C39H46FN5O4 and a molecular weight of 667.83 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-13-(2-methyltetrazol-5-yl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-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-(2-methyltetrazol-5-yl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• PubChem CID: 58993094
• Molecular Formula: C39H46FN5O4
• Molecular Weight: 667.83 g/mol
• Exact Mass: 667.35
• IUPAC Name: tert-butyl 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-13-(2-methyltetrazol-5-yl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-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)CCCc1cc(-c3nnn(C)n3)ccc1-2
• InChI: InChI=1S/C39H46FN5O4/c1-23(2)35-32(19-17-28-21-29(48-39(6,7)47-28)22-33(46)49-38(3,4)5)34(24-12-15-27(40)16-13-24)31-11-9-10-25-20-26(37-42-44-45(8)43-37)14-18-30(25)36(31)41-35/h12-20,23,28-29H,9-11,21-22H2,1-8H3/b19-17+/t28-,29-/m1/s1
• InChIKey: SEJICAXIAKMVFP-SHGDJBHVSA-N
• XLogP: 8.01
• TPSA: 101.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.83
LogP ≤ 5	8.01
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-(2-methyltetrazol-5-yl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-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-(2-methyltetrazol-5-yl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 58993094) is tert-butyl 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-13-(2-methyltetrazol-5-yl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-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-(2-methyltetrazol-5-yl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-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-(2-methyltetrazol-5-yl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-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)CCCc1cc(-c3nnn(C)n3)ccc1-2.

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

The InChIKey is SEJICAXIAKMVFP-SHGDJBHVSA-N. The full InChI is InChI=1S/C39H46FN5O4/c1-23(2)35-32(19-17-28-21-29(48-39(6,7)47-28)22-33(46)49-38(3,4)5)34(24-12-15-27(40)16-13-24)31-11-9-10-25-20-26(37-42-44-45(8)43-37)14-18-30(25)36(31)41-35/h12-20,23,28-29H,9-11,21-22H2,1-8H3/b19-17+/t28-,29-/m1/s1.

What are the key properties of tert-butyl 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-13-(2-methyltetrazol-5-yl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-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-(2-methyltetrazol-5-yl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 667.83 g/mol, XLogP of 8.01, 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-(2-methyltetrazol-5-yl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 58993094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).