furan-3-yl-[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid

C20H27F3N2O6 — CID 118743892

IUPACfuran-3-yl-[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccoc1)N1CCOCC2(CCN(C3CCOCC3)C2)C1
InChIInChI=1S/C18H26N2O4.C2HF3O2/c21-17(15-1-7-23-11-15)20-6-10-24-14-18(13-20)4-5-19(12-18)16-2-8-22-9-3-16;3-2(4,5)1(6)7/h1,7,11,16H,2-6,8-10,12-14H2;(H,6,7)
InChIKeyQZBHZTXGZVUXFB-UHFFFAOYSA-N
MW448.44 g/mol
LogP2.26
Rot. Bonds2

About furan-3-yl-[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid

furan-3-yl-[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118743892) has the molecular formula C20H27F3N2O6 and a molecular weight of 448.44 g/mol. Its IUPAC name is furan-3-yl-[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namefuran-3-yl-[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID118743892
Molecular FormulaC20H27F3N2O6
Molecular Weight448.44 g/mol
Exact Mass448.18
IUPAC Namefuran-3-yl-[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccoc1)N1CCOCC2(CCN(C3CCOCC3)C2)C1
InChIInChI=1S/C18H26N2O4.C2HF3O2/c21-17(15-1-7-23-11-15)20-6-10-24-14-18(13-20)4-5-19(12-18)16-2-8-22-9-3-16;3-2(4,5)1(6)7/h1,7,11,16H,2-6,8-10,12-14H2;(H,6,7)
InChIKeyQZBHZTXGZVUXFB-UHFFFAOYSA-N
XLogP2.26
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of furan-3-yl-[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of furan-3-yl-[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid (CID 118743892) is furan-3-yl-[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for furan-3-yl-[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for furan-3-yl-[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccoc1)N1CCOCC2(CCN(C3CCOCC3)C2)C1.
What is the InChIKey of furan-3-yl-[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is QZBHZTXGZVUXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4.C2HF3O2/c21-17(15-1-7-23-11-15)20-6-10-24-14-18(13-20)4-5-19(12-18)16-2-8-22-9-3-16;3-2(4,5)1(6)7/h1,7,11,16H,2-6,8-10,12-14H2;(H,6,7).
What are the key properties of furan-3-yl-[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid?
furan-3-yl-[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 448.44 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for furan-3-yl-[2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).