methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate

C34H41FN4O5 — CID 166773226

About methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate

methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate (PubChem CID 166773226) has the molecular formula C34H41FN4O5 and a molecular weight of 604.72 g/mol. Its IUPAC name is methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate
• PubChem CID: 166773226
• Molecular Formula: C34H41FN4O5
• Molecular Weight: 604.72 g/mol
• Exact Mass: 604.31
• IUPAC Name: methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate
• SMILES: COCC1(c2c(C3CCC(C(=O)OC)CC3)c3nc4c(cnn4C(=O)C(C)(C)C)cc3n2-c2ccc(F)c(OC)c2)CCC1
• InChI: InChI=1S/C34H41FN4O5/c1-33(2,3)32(41)39-30-22(18-36-39)16-25-28(37-30)27(20-8-10-21(11-9-20)31(40)44-6)29(34(19-42-4)14-7-15-34)38(25)23-12-13-24(35)26(17-23)43-5/h12-13,16-18,20-21H,7-11,14-15,19H2,1-6H3
• InChIKey: HKBYBXZPGKDQIB-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 97.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.72
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate?

The IUPAC name of methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate (CID 166773226) is methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate is COCC1(c2c(C3CCC(C(=O)OC)CC3)c3nc4c(cnn4C(=O)C(C)(C)C)cc3n2-c2ccc(F)c(OC)c2)CCC1.

What is the InChIKey of methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate?

The InChIKey is HKBYBXZPGKDQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN4O5/c1-33(2,3)32(41)39-30-22(18-36-39)16-25-28(37-30)27(20-8-10-21(11-9-20)31(40)44-6)29(34(19-42-4)14-7-15-34)38(25)23-12-13-24(35)26(17-23)43-5/h12-13,16-18,20-21H,7-11,14-15,19H2,1-6H3.

What are the key properties of methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate?

methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate has a molecular weight of 604.72 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 166773226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).