1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;bis(2,2,2-trifluoroacetic acid)

C25H35F6N3O6 — CID 118746074

IUPAC1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCOCC2(CCCN(C(=O)Cc3ccccc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33N3O2.2C2HF3O2/c1-22(2)11-12-23-13-14-26-18-21(16-23)9-6-10-24(17-21)20(25)15-19-7-4-3-5-8-19;2*3-2(4,5)1(6)7/h3-5,7-8H,6,9-18H2,1-2H3;2*(H,6,7)
InChIKeySKIMMCRXHKBMNJ-UHFFFAOYSA-N
MW587.56 g/mol
LogP3.00
Rot. Bonds5

About 1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;bis(2,2,2-trifluoroacetic acid)

1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746074) has the molecular formula C25H35F6N3O6 and a molecular weight of 587.56 g/mol. Its IUPAC name is 1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746074
Molecular FormulaC25H35F6N3O6
Molecular Weight587.56 g/mol
Exact Mass587.24
IUPAC Name1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN1CCOCC2(CCCN(C(=O)Cc3ccccc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33N3O2.2C2HF3O2/c1-22(2)11-12-23-13-14-26-18-21(16-23)9-6-10-24(17-21)20(25)15-19-7-4-3-5-8-19;2*3-2(4,5)1(6)7/h3-5,7-8H,6,9-18H2,1-2H3;2*(H,6,7)
InChIKeySKIMMCRXHKBMNJ-UHFFFAOYSA-N
XLogP3.00
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.56
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

1-[11-(Cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone
CID 118745266
1-[11-[2-(Dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone
CID 118746075
(11-Ethyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 118742410
1-(1-Ethyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 118745147
1-[11-(Cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 118745265
(2-Fluorophenyl)-(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 118745322
N-methyl-2-[2-(2-phenylethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 118745931
[11-[2-(Dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-phenylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746081
1-[(4R,5S)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 127021402
1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 127022913
1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 127022914
1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 127023448

Frequently Asked Questions

What is the IUPAC name of 1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;bis(2,2,2-trifluoroacetic acid) (CID 118746074) is 1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;bis(2,2,2-trifluoroacetic acid) is CN(C)CCN1CCOCC2(CCCN(C(=O)Cc3ccccc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SKIMMCRXHKBMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2.2C2HF3O2/c1-22(2)11-12-23-13-14-26-18-21(16-23)9-6-10-24(17-21)20(25)15-19-7-4-3-5-8-19;2*3-2(4,5)1(6)7/h3-5,7-8H,6,9-18H2,1-2H3;2*(H,6,7).
What are the key properties of 1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;bis(2,2,2-trifluoroacetic acid)?
1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.56 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-[2-(dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).