2-phenoxy-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone

C25H33N3O2 — CID 110069815

IUPAC2-phenoxy-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone
SMILESCC(C)N1[C@H]2CCNc3ccccc3CN(C(=O)COc3ccccc3)C[C@@H]1CC2
InChIInChI=1S/C25H33N3O2/c1-19(2)28-21-12-13-22(28)17-27(25(29)18-30-23-9-4-3-5-10-23)16-20-8-6-7-11-24(20)26-15-14-21/h3-11,19,21-22,26H,12-18H2,1-2H3/t21-,22+/m1/s1
InChIKeyUHNKUCRHBXPXDN-YADHBBJMSA-N
MW407.56 g/mol
LogP4.15
Rot. Bonds4

About 2-phenoxy-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone

2-phenoxy-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone (PubChem CID 110069815) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-phenoxy-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone.

Molecular Properties

Compound Name2-phenoxy-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone
PubChem CID110069815
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name2-phenoxy-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone
SMILESCC(C)N1[C@H]2CCNc3ccccc3CN(C(=O)COc3ccccc3)C[C@@H]1CC2
InChIInChI=1S/C25H33N3O2/c1-19(2)28-21-12-13-22(28)17-27(25(29)18-30-23-9-4-3-5-10-23)16-20-8-6-7-11-24(20)26-15-14-21/h3-11,19,21-22,26H,12-18H2,1-2H3/t21-,22+/m1/s1
InChIKeyUHNKUCRHBXPXDN-YADHBBJMSA-N
XLogP4.15
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-phenoxy-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone with MolForge

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Related Compounds

2-(2-methylphenyl)-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone
CID 110069813
[4-(2-methylpropoxy)phenyl]-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110071916
1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one
CID 110069774
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]propan-1-one
CID 110069777
1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-methoxyphenoxy)ethanone
CID 110063205
(3-fluorophenyl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110071915
[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-4-yl)methanone
CID 110071885
(5-methyl-3-propan-2-yl-1,2-oxazol-4-yl)-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]methanone
CID 110071891
1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(4-methylphenyl)ethanone
CID 110066122
2-phenoxy-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 37111198
1-[3-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene-3-carbonyl]azetidin-1-yl]ethanone
CID 133073864
[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-methylpiperidin-4-yl)methanone
CID 110063202

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone?
The IUPAC name of 2-phenoxy-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone (CID 110069815) is 2-phenoxy-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone.
What is the SMILES notation for 2-phenoxy-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone?
The canonical SMILES for 2-phenoxy-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone is CC(C)N1[C@H]2CCNc3ccccc3CN(C(=O)COc3ccccc3)C[C@@H]1CC2.
What is the InChIKey of 2-phenoxy-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone?
The InChIKey is UHNKUCRHBXPXDN-YADHBBJMSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-19(2)28-21-12-13-22(28)17-27(25(29)18-30-23-9-4-3-5-10-23)16-20-8-6-7-11-24(20)26-15-14-21/h3-11,19,21-22,26H,12-18H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of 2-phenoxy-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone?
2-phenoxy-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone has a molecular weight of 407.56 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone is sourced from PubChem (CID 110069815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).