3-(imidazol-1-ylmethyl)-7-(oxan-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

C20H30F3N3O5 — CID 155829509

IUPAC3-(imidazol-1-ylmethyl)-7-(oxan-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cn(CC2COC3(COCCN(CC4CCOCC4)C3)C2)cn1
InChIInChI=1S/C18H29N3O3.C2HF3O2/c1-6-22-7-2-16(1)10-20-5-8-23-14-18(13-20)9-17(12-24-18)11-21-4-3-19-15-21;3-2(4,5)1(6)7/h3-4,15-17H,1-2,5-14H2;(H,6,7)
InChIKeyMWONZTNPYPRGKZ-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.05
Rot. Bonds4

About 3-(imidazol-1-ylmethyl)-7-(oxan-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

3-(imidazol-1-ylmethyl)-7-(oxan-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155829509) has the molecular formula C20H30F3N3O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-7-(oxan-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-7-(oxan-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
PubChem CID155829509
Molecular FormulaC20H30F3N3O5
Molecular Weight449.47 g/mol
Exact Mass449.21
IUPAC Name3-(imidazol-1-ylmethyl)-7-(oxan-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cn(CC2COC3(COCCN(CC4CCOCC4)C3)C2)cn1
InChIInChI=1S/C18H29N3O3.C2HF3O2/c1-6-22-7-2-16(1)10-20-5-8-23-14-18(13-20)9-17(12-24-18)11-21-4-3-19-15-21;3-2(4,5)1(6)7/h3-4,15-17H,1-2,5-14H2;(H,6,7)
InChIKeyMWONZTNPYPRGKZ-UHFFFAOYSA-N
XLogP2.05
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)-7-(oxan-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(imidazol-1-ylmethyl)-7-(oxan-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (CID 155829509) is 3-(imidazol-1-ylmethyl)-7-(oxan-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-7-(oxan-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-7-(oxan-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cn(CC2COC3(COCCN(CC4CCOCC4)C3)C2)cn1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-7-(oxan-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is MWONZTNPYPRGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3.C2HF3O2/c1-6-22-7-2-16(1)10-20-5-8-23-14-18(13-20)9-17(12-24-18)11-21-4-3-19-15-21;3-2(4,5)1(6)7/h3-4,15-17H,1-2,5-14H2;(H,6,7).
What are the key properties of 3-(imidazol-1-ylmethyl)-7-(oxan-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
3-(imidazol-1-ylmethyl)-7-(oxan-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 449.47 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-7-(oxan-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).