[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C22H31F6N3O7 — CID 118746083

IUPAC[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCOCC2(CCCN(C(=O)c3ccoc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O3.2C2HF3O2/c1-19(2)7-8-20-9-11-24-15-18(13-20)5-3-6-21(14-18)17(22)16-4-10-23-12-16;2*3-2(4,5)1(6)7/h4,10,12H,3,5-9,11,13-15H2,1-2H3;2*(H,6,7)
InChIKeyLKONPAJAGWNFCV-UHFFFAOYSA-N
MW563.49 g/mol
LogP2.66
Rot. Bonds4

About [11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746083) has the molecular formula C22H31F6N3O7 and a molecular weight of 563.49 g/mol. Its IUPAC name is [11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746083
Molecular FormulaC22H31F6N3O7
Molecular Weight563.49 g/mol
Exact Mass563.21
IUPAC Name[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCOCC2(CCCN(C(=O)c3ccoc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O3.2C2HF3O2/c1-19(2)7-8-20-9-11-24-15-18(13-20)5-3-6-21(14-18)17(22)16-4-10-23-12-16;2*3-2(4,5)1(6)7/h4,10,12H,3,5-9,11,13-15H2,1-2H3;2*(H,6,7)
InChIKeyLKONPAJAGWNFCV-UHFFFAOYSA-N
XLogP2.66
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.49
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 118746083) is [11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid) is CN(C)CCN1CCOCC2(CCCN(C(=O)c3ccoc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LKONPAJAGWNFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3.2C2HF3O2/c1-19(2)7-8-20-9-11-24-15-18(13-20)5-3-6-21(14-18)17(22)16-4-10-23-12-16;2*3-2(4,5)1(6)7/h4,10,12H,3,5-9,11,13-15H2,1-2H3;2*(H,6,7).
What are the key properties of [11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 563.49 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-(furan-3-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).