2-(2-fluorophenyl)-2-methyl-1-[18-(3-methylbutyl)-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]propan-1-one

C33H46FN3O2 — CID 110071540

About 2-(2-fluorophenyl)-2-methyl-1-[18-(3-methylbutyl)-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]propan-1-one

2-(2-fluorophenyl)-2-methyl-1-[18-(3-methylbutyl)-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]propan-1-one (PubChem CID 110071540) has the molecular formula C33H46FN3O2 and a molecular weight of 535.75 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-2-methyl-1-[18-(3-methylbutyl)-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-(2-fluorophenyl)-2-methyl-1-[18-(3-methylbutyl)-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]propan-1-one
• PubChem CID: 110071540
• Molecular Formula: C33H46FN3O2
• Molecular Weight: 535.75 g/mol
• Exact Mass: 535.36
• IUPAC Name: 2-(2-fluorophenyl)-2-methyl-1-[18-(3-methylbutyl)-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]propan-1-one
• SMILES: CCC(=O)N1CCC2CCCC(CN(C(=O)C(C)(C)c3ccccc3F)Cc3ccccc31)N2CCC(C)C
• InChI: InChI=1S/C33H46FN3O2/c1-6-31(38)37-21-19-26-13-11-14-27(36(26)20-18-24(2)3)23-35(22-25-12-7-10-17-30(25)37)32(39)33(4,5)28-15-8-9-16-29(28)34/h7-10,12,15-17,24,26-27H,6,11,13-14,18-23H2,1-5H3
• InChIKey: IOCJDEOJAMFUPN-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.75
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-2-methyl-1-[18-(3-methylbutyl)-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]propan-1-one?

The IUPAC name of 2-(2-fluorophenyl)-2-methyl-1-[18-(3-methylbutyl)-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]propan-1-one (CID 110071540) is 2-(2-fluorophenyl)-2-methyl-1-[18-(3-methylbutyl)-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]propan-1-one.

What is the SMILES notation for 2-(2-fluorophenyl)-2-methyl-1-[18-(3-methylbutyl)-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]propan-1-one?

The canonical SMILES for 2-(2-fluorophenyl)-2-methyl-1-[18-(3-methylbutyl)-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]propan-1-one is CCC(=O)N1CCC2CCCC(CN(C(=O)C(C)(C)c3ccccc3F)Cc3ccccc31)N2CCC(C)C.

What is the InChIKey of 2-(2-fluorophenyl)-2-methyl-1-[18-(3-methylbutyl)-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]propan-1-one?

The InChIKey is IOCJDEOJAMFUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46FN3O2/c1-6-31(38)37-21-19-26-13-11-14-27(36(26)20-18-24(2)3)23-35(22-25-12-7-10-17-30(25)37)32(39)33(4,5)28-15-8-9-16-29(28)34/h7-10,12,15-17,24,26-27H,6,11,13-14,18-23H2,1-5H3.

What are the key properties of 2-(2-fluorophenyl)-2-methyl-1-[18-(3-methylbutyl)-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]propan-1-one?

2-(2-fluorophenyl)-2-methyl-1-[18-(3-methylbutyl)-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]propan-1-one has a molecular weight of 535.75 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluorophenyl)-2-methyl-1-[18-(3-methylbutyl)-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]propan-1-one is sourced from PubChem (CID 110071540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).