[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]-(7-methoxy-1-benzofuran-2-yl)methanone;2,2,2-trifluoroacetic acid

C25H28F3N3O6 — CID 155867139

IUPAC[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]-(7-methoxy-1-benzofuran-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2cc(C(=O)N3CCCC4(CCN4Cc4c(C)noc4C)C3)oc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N3O4.C2HF3O2/c1-15-18(16(2)30-24-15)13-26-11-9-23(26)8-5-10-25(14-23)22(27)20-12-17-6-4-7-19(28-3)21(17)29-20;3-2(4,5)1(6)7/h4,6-7,12H,5,8-11,13-14H2,1-3H3;(H,6,7)
InChIKeySFRDJOUBAVUOBH-UHFFFAOYSA-N
MW523.51 g/mol
LogP4.56
Rot. Bonds4

About [1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]-(7-methoxy-1-benzofuran-2-yl)methanone;2,2,2-trifluoroacetic acid

[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]-(7-methoxy-1-benzofuran-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155867139) has the molecular formula C25H28F3N3O6 and a molecular weight of 523.51 g/mol. Its IUPAC name is [1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]-(7-methoxy-1-benzofuran-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]-(7-methoxy-1-benzofuran-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155867139
Molecular FormulaC25H28F3N3O6
Molecular Weight523.51 g/mol
Exact Mass523.19
IUPAC Name[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]-(7-methoxy-1-benzofuran-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2cc(C(=O)N3CCCC4(CCN4Cc4c(C)noc4C)C3)oc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N3O4.C2HF3O2/c1-15-18(16(2)30-24-15)13-26-11-9-23(26)8-5-10-25(14-23)22(27)20-12-17-6-4-7-19(28-3)21(17)29-20;3-2(4,5)1(6)7/h4,6-7,12H,5,8-11,13-14H2,1-3H3;(H,6,7)
InChIKeySFRDJOUBAVUOBH-UHFFFAOYSA-N
XLogP4.56
TPSA109.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.51
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]-(7-methoxy-1-benzofuran-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]-(7-methoxy-1-benzofuran-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]-(7-methoxy-1-benzofuran-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155867139) is [1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]-(7-methoxy-1-benzofuran-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]-(7-methoxy-1-benzofuran-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]-(7-methoxy-1-benzofuran-2-yl)methanone;2,2,2-trifluoroacetic acid is COc1cccc2cc(C(=O)N3CCCC4(CCN4Cc4c(C)noc4C)C3)oc12.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]-(7-methoxy-1-benzofuran-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is SFRDJOUBAVUOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4.C2HF3O2/c1-15-18(16(2)30-24-15)13-26-11-9-23(26)8-5-10-25(14-23)22(27)20-12-17-6-4-7-19(28-3)21(17)29-20;3-2(4,5)1(6)7/h4,6-7,12H,5,8-11,13-14H2,1-3H3;(H,6,7).
What are the key properties of [1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]-(7-methoxy-1-benzofuran-2-yl)methanone;2,2,2-trifluoroacetic acid?
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]-(7-methoxy-1-benzofuran-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 523.51 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]-(7-methoxy-1-benzofuran-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).