methyl 5-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-6-yl]-2-fluorobenzoate

C39H46FNO6 — CID 58993106

About methyl 5-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-6-yl]-2-fluorobenzoate

methyl 5-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-6-yl]-2-fluorobenzoate (PubChem CID 58993106) has the molecular formula C39H46FNO6 and a molecular weight of 643.80 g/mol. Its IUPAC name is methyl 5-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-6-yl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 5-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-6-yl]-2-fluorobenzoate
• PubChem CID: 58993106
• Molecular Formula: C39H46FNO6
• Molecular Weight: 643.80 g/mol
• Exact Mass: 643.33
• IUPAC Name: methyl 5-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-6-yl]-2-fluorobenzoate
• SMILES: COC(=O)c1cc(-c2c(/C=C/[C@@H]3C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O3)c(C(C)C)nc3c2CCCc2ccccc2-3)ccc1F
• InChI: InChI=1S/C39H46FNO6/c1-23(2)35-30(18-17-26-21-27(46-39(6,7)45-26)22-33(42)47-38(3,4)5)34(25-16-19-32(40)31(20-25)37(43)44-8)29-15-11-13-24-12-9-10-14-28(24)36(29)41-35/h9-10,12,14,16-20,23,26-27H,11,13,15,21-22H2,1-8H3/b18-17+/t26-,27-/m1/s1
• InChIKey: KYLPKCKKOXDPML-VTGNGFHBSA-N
• XLogP: 8.61
• TPSA: 83.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.80
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-6-yl]-2-fluorobenzoate?

The IUPAC name of methyl 5-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-6-yl]-2-fluorobenzoate (CID 58993106) is methyl 5-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-6-yl]-2-fluorobenzoate.

What is the SMILES notation for methyl 5-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-6-yl]-2-fluorobenzoate?

The canonical SMILES for methyl 5-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-6-yl]-2-fluorobenzoate is COC(=O)c1cc(-c2c(/C=C/[C@@H]3C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O3)c(C(C)C)nc3c2CCCc2ccccc2-3)ccc1F.

What is the InChIKey of methyl 5-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-6-yl]-2-fluorobenzoate?

The InChIKey is KYLPKCKKOXDPML-VTGNGFHBSA-N. The full InChI is InChI=1S/C39H46FNO6/c1-23(2)35-30(18-17-26-21-27(46-39(6,7)45-26)22-33(42)47-38(3,4)5)34(25-16-19-32(40)31(20-25)37(43)44-8)29-15-11-13-24-12-9-10-14-28(24)36(29)41-35/h9-10,12,14,16-20,23,26-27H,11,13,15,21-22H2,1-8H3/b18-17+/t26-,27-/m1/s1.

What are the key properties of methyl 5-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-6-yl]-2-fluorobenzoate?

methyl 5-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-6-yl]-2-fluorobenzoate has a molecular weight of 643.80 g/mol, XLogP of 8.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[5-[(E)-2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-6-yl]-2-fluorobenzoate is sourced from PubChem (CID 58993106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).