10-benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C24H32F6N2O6 — CID 118746957

IUPAC10-benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCOCC3(CCN(C4CCOCC4)C3)C2)cc1
InChIInChI=1S/C20H30N2O2.2C2HF3O2/c1-2-4-18(5-3-1)14-21-10-13-24-17-20(15-21)8-9-22(16-20)19-6-11-23-12-7-19;2*3-2(4,5)1(6)7/h1-5,19H,6-17H2;2*(H,6,7)
InChIKeyGDLGMOBJCBIPOH-UHFFFAOYSA-N
MW558.52 g/mol
LogP3.66
Rot. Bonds3

About 10-benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

10-benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746957) has the molecular formula C24H32F6N2O6 and a molecular weight of 558.52 g/mol. Its IUPAC name is 10-benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name10-benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746957
Molecular FormulaC24H32F6N2O6
Molecular Weight558.52 g/mol
Exact Mass558.22
IUPAC Name10-benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCOCC3(CCN(C4CCOCC4)C3)C2)cc1
InChIInChI=1S/C20H30N2O2.2C2HF3O2/c1-2-4-18(5-3-1)14-21-10-13-24-17-20(15-21)8-9-22(16-20)19-6-11-23-12-7-19;2*3-2(4,5)1(6)7/h1-5,19H,6-17H2;2*(H,6,7)
InChIKeyGDLGMOBJCBIPOH-UHFFFAOYSA-N
XLogP3.66
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.52
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

10-[(3-Fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 118746844
10-[(3-Methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 118746846
10-Benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 118746958
3-[(2-Methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 118745671
2-[(3-Fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118745929
8-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746816
10-[(3-Fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746843
10-[(3-Methylphenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746845
(5R)-10-[(4-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472067
(5S)-10-[(4-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472068
(5R)-10-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472087
(5S)-10-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472088

Frequently Asked Questions

What is the IUPAC name of 10-benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 10-benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118746957) is 10-benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 10-benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 10-benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCOCC3(CCN(C4CCOCC4)C3)C2)cc1.
What is the InChIKey of 10-benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GDLGMOBJCBIPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2.2C2HF3O2/c1-2-4-18(5-3-1)14-21-10-13-24-17-20(15-21)8-9-22(16-20)19-6-11-23-12-7-19;2*3-2(4,5)1(6)7/h1-5,19H,6-17H2;2*(H,6,7).
What are the key properties of 10-benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
10-benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.52 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).