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

C28H36FN3O3 — CID 110071750

IUPAC3-(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
SMILESCCC(=O)N1CCC2CCCC(CN(C(=O)CCOc3cccc(F)c3)Cc3ccccc31)N2C
InChIInChI=1S/C28H36FN3O3/c1-3-27(33)32-16-14-23-10-7-11-24(30(23)2)20-31(19-21-8-4-5-13-26(21)32)28(34)15-17-35-25-12-6-9-22(29)18-25/h4-6,8-9,12-13,18,23-24H,3,7,10-11,14-17,19-20H2,1-2H3
InChIKeyKRDZCZCXFAQVQN-UHFFFAOYSA-N
MW481.61 g/mol
LogP4.62
Rot. Bonds5

About 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

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 (PubChem CID 110071750) has the molecular formula C28H36FN3O3 and a molecular weight of 481.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID110071750
Molecular FormulaC28H36FN3O3
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name3-(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
SMILESCCC(=O)N1CCC2CCCC(CN(C(=O)CCOc3cccc(F)c3)Cc3ccccc31)N2C
InChIInChI=1S/C28H36FN3O3/c1-3-27(33)32-16-14-23-10-7-11-24(30(23)2)20-31(19-21-8-4-5-13-26(21)32)28(34)15-17-35-25-12-6-9-22(29)18-25/h4-6,8-9,12-13,18,23-24H,3,7,10-11,14-17,19-20H2,1-2H3
InChIKeyKRDZCZCXFAQVQN-UHFFFAOYSA-N
XLogP4.62
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
1-[3-[2-(2-methoxyphenoxy)acetyl]-18-methyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071747
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-methyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 175655563
1-[3-(cyclohexanecarbonyl)-18-methyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071824
1-[2-acetyl-6-(oxan-4-yl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(3-fluorophenoxy)propan-1-one
CID 110073427
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
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-[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
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N1CCC2CCCC(CN(C(=O)CCOc3cccc(F)c3)Cc3ccccc31)N2C.
What is the InChIKey of 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?
The InChIKey is KRDZCZCXFAQVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O3/c1-3-27(33)32-16-14-23-10-7-11-24(30(23)2)20-31(19-21-8-4-5-13-26(21)32)28(34)15-17-35-25-12-6-9-22(29)18-25/h4-6,8-9,12-13,18,23-24H,3,7,10-11,14-17,19-20H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 481.61 g/mol, XLogP of 4.62, 5 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-methyl-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 110071750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).