methyl 3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoate;2,2,2-trifluoroacetic acid

C40H37F3N4O8 — CID 68588810

About methyl 3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoate;2,2,2-trifluoroacetic acid

methyl 3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 68588810) has the molecular formula C40H37F3N4O8 and a molecular weight of 758.75 g/mol. Its IUPAC name is methyl 3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoate;2,2,2-trifluoroacetic acid
• PubChem CID: 68588810
• Molecular Formula: C40H37F3N4O8
• Molecular Weight: 758.75 g/mol
• Exact Mass: 758.26
• IUPAC Name: methyl 3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoate;2,2,2-trifluoroacetic acid
• SMILES: COC(=O)c1cccc(-c2ccc3cc2CN(C)C(=O)[C@H](Nc2ccc4cc[nH]c(=O)c4c2)c2ccc(c(C)c2)[C@@H](C)COC(=O)N3)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C38H36N4O6.C2HF3O2/c1-22-16-26-9-12-31(22)23(2)21-48-38(46)41-29-11-13-32(25-6-5-7-27(17-25)37(45)47-4)28(18-29)20-42(3)36(44)34(26)40-30-10-8-24-14-15-39-35(43)33(24)19-30;3-2(4,5)1(6)7/h5-19,23,34,40H,20-21H2,1-4H3,(H,39,43)(H,41,46);(H,6,7)/t23-,34+;/m0./s1
• InChIKey: PODKJCUYOXBHMF-LRSNWUDKSA-N
• XLogP: 7.40
• TPSA: 167.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.75
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoate;2,2,2-trifluoroacetic acid (CID 68588810) is methyl 3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoate;2,2,2-trifluoroacetic acid is COC(=O)c1cccc(-c2ccc3cc2CN(C)C(=O)[C@H](Nc2ccc4cc[nH]c(=O)c4c2)c2ccc(c(C)c2)[C@@H](C)COC(=O)N3)c1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoate;2,2,2-trifluoroacetic acid?

The InChIKey is PODKJCUYOXBHMF-LRSNWUDKSA-N. The full InChI is InChI=1S/C38H36N4O6.C2HF3O2/c1-22-16-26-9-12-31(22)23(2)21-48-38(46)41-29-11-13-32(25-6-5-7-27(17-25)37(45)47-4)28(18-29)20-42(3)36(44)34(26)40-30-10-8-24-14-15-39-35(43)33(24)19-30;3-2(4,5)1(6)7/h5-19,23,34,40H,20-21H2,1-4H3,(H,39,43)(H,41,46);(H,6,7)/t23-,34+;/m0./s1.

What are the key properties of methyl 3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoate;2,2,2-trifluoroacetic acid?

methyl 3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 758.75 g/mol, XLogP of 7.40, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2R,15R)-4,15,17-trimethyl-3,12-dioxo-2-[(1-oxo-2H-isoquinolin-7-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaen-7-yl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68588810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).