methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate

C32H33FN4O4 — CID 155318327

About methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate

methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate (PubChem CID 155318327) has the molecular formula C32H33FN4O4 and a molecular weight of 556.64 g/mol. Its IUPAC name is methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate
• PubChem CID: 155318327
• Molecular Formula: C32H33FN4O4
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.25
• IUPAC Name: methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate
• SMILES: COCC(C)(C)c1c(-c2ccc(C(=O)OC)cc2)c2nc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)cc1
• InChI: InChI=1S/C32H33FN4O4/c1-31(2,3)30(39)37-28-21(17-34-37)16-24-26(35-28)25(19-8-10-20(11-9-19)29(38)41-7)27(32(4,5)18-40-6)36(24)23-14-12-22(33)13-15-23/h8-17H,18H2,1-7H3
• InChIKey: UUMQDOMGIGNAJQ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 88.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate?

The IUPAC name of methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate (CID 155318327) is methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate.

What is the SMILES notation for methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate?

The canonical SMILES for methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate is COCC(C)(C)c1c(-c2ccc(C(=O)OC)cc2)c2nc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)cc1.

What is the InChIKey of methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate?

The InChIKey is UUMQDOMGIGNAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O4/c1-31(2,3)30(39)37-28-21(17-34-37)16-24-26(35-28)25(19-8-10-20(11-9-19)29(38)41-7)27(32(4,5)18-40-6)36(24)23-14-12-22(33)13-15-23/h8-17H,18H2,1-7H3.

What are the key properties of methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate?

methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate has a molecular weight of 556.64 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate is sourced from PubChem (CID 155318327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).