1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C23H31F3N2O4 — CID 155829263

IUPAC1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC2(CCN(CC3CCOCC3)CC2)N1Cc1ccccc1
InChIInChI=1S/C21H30N2O2.C2HF3O2/c24-20-6-9-21(23(20)17-18-4-2-1-3-5-18)10-12-22(13-11-21)16-19-7-14-25-15-8-19;3-2(4,5)1(6)7/h1-5,19H,6-17H2;(H,6,7)
InChIKeyZBLVBPPDHYVLLJ-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.70
Rot. Bonds4

About 1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155829263) has the molecular formula C23H31F3N2O4 and a molecular weight of 456.51 g/mol. Its IUPAC name is 1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155829263
Molecular FormulaC23H31F3N2O4
Molecular Weight456.51 g/mol
Exact Mass456.22
IUPAC Name1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC2(CCN(CC3CCOCC3)CC2)N1Cc1ccccc1
InChIInChI=1S/C21H30N2O2.C2HF3O2/c24-20-6-9-21(23(20)17-18-4-2-1-3-5-18)10-12-22(13-11-21)16-19-7-14-25-15-8-19;3-2(4,5)1(6)7/h1-5,19H,6-17H2;(H,6,7)
InChIKeyZBLVBPPDHYVLLJ-UHFFFAOYSA-N
XLogP3.70
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155829263) is 1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCC2(CCN(CC3CCOCC3)CC2)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZBLVBPPDHYVLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2.C2HF3O2/c24-20-6-9-21(23(20)17-18-4-2-1-3-5-18)10-12-22(13-11-21)16-19-7-14-25-15-8-19;3-2(4,5)1(6)7/h1-5,19H,6-17H2;(H,6,7).
What are the key properties of 1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 456.51 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).