3-(3-fluorophenoxy)-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

C32H44FN3O3 — CID 155993308

IUPAC3-(3-fluorophenoxy)-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
SMILESCCC(=O)N1CCC2CCCC(CN(C(=O)CCOc3cccc(F)c3)Cc3ccccc31)N2CCC(C)C
InChIInChI=1S/C32H44FN3O3/c1-4-31(37)36-19-16-27-11-8-12-28(35(27)18-15-24(2)3)23-34(22-25-9-5-6-14-30(25)36)32(38)17-20-39-29-13-7-10-26(33)21-29/h5-7,9-10,13-14,21,24,27-28H,4,8,11-12,15-20,22-23H2,1-3H3
InChIKeyQFDDXNKRLYIZHU-UHFFFAOYSA-N
MW537.72 g/mol
LogP6.04
Rot. Bonds8

About 3-(3-fluorophenoxy)-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

3-(3-fluorophenoxy)-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 155993308) has the molecular formula C32H44FN3O3 and a molecular weight of 537.72 g/mol. Its IUPAC name is 3-(3-fluorophenoxy)-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 Name3-(3-fluorophenoxy)-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 CID155993308
Molecular FormulaC32H44FN3O3
Molecular Weight537.72 g/mol
Exact Mass537.34
IUPAC Name3-(3-fluorophenoxy)-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
SMILESCCC(=O)N1CCC2CCCC(CN(C(=O)CCOc3cccc(F)c3)Cc3ccccc31)N2CCC(C)C
InChIInChI=1S/C32H44FN3O3/c1-4-31(37)36-19-16-27-11-8-12-28(35(27)18-15-24(2)3)23-34(22-25-9-5-6-14-30(25)36)32(38)17-20-39-29-13-7-10-26(33)21-29/h5-7,9-10,13-14,21,24,27-28H,4,8,11-12,15-20,22-23H2,1-3H3
InChIKeyQFDDXNKRLYIZHU-UHFFFAOYSA-N
XLogP6.04
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.72
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3-fluorophenoxy)-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 with MolForge

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Related Compounds

3-(3-fluorophenoxy)-1-(18-methyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)propan-1-one
CID 110071750
1-[3-[2-(2-fluorophenyl)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 155993316
3-cyclohexyl-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 155993327
1-[18-(3-methylbutyl)-3-(2-piperidin-1-ylacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 155993340
1-[18-(3-methylbutyl)-3-[2-(4-methylpiperazin-1-yl)acetyl]-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 155993339
1-[3-[2-(4-chlorophenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071535
1-[3-[2-(2-methoxyphenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 155993306
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
1-[(1S,14R)-11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3-fluorophenoxy)propan-1-one
CID 110075249
1-[18-(3-methylbutyl)-3-(2-methylpyrazole-3-carbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071534
3-(3-fluorophenoxy)-1-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]propan-1-one
CID 110074474
2-methyl-1-(18-methyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)propan-1-one
CID 110071825

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenoxy)-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 3-(3-fluorophenoxy)-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 155993308) is 3-(3-fluorophenoxy)-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 3-(3-fluorophenoxy)-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 3-(3-fluorophenoxy)-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)CCOc3cccc(F)c3)Cc3ccccc31)N2CCC(C)C.
What is the InChIKey of 3-(3-fluorophenoxy)-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 QFDDXNKRLYIZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN3O3/c1-4-31(37)36-19-16-27-11-8-12-28(35(27)18-15-24(2)3)23-34(22-25-9-5-6-14-30(25)36)32(38)17-20-39-29-13-7-10-26(33)21-29/h5-7,9-10,13-14,21,24,27-28H,4,8,11-12,15-20,22-23H2,1-3H3.
What are the key properties of 3-(3-fluorophenoxy)-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?
3-(3-fluorophenoxy)-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 537.72 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenoxy)-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 155993308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).