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

C23H31F3N2O4 — CID 118745265

IUPAC1-[11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccccc1)N1CCCC2(COCCN(CC3CC3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.C2HF3O2/c24-20(13-18-5-2-1-3-6-18)23-10-4-9-21(16-23)15-22(11-12-25-17-21)14-19-7-8-19;3-2(4,5)1(6)7/h1-3,5-6,19H,4,7-17H2;(H,6,7)
InChIKeyDFBUVEOJNQZVDQ-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.21
Rot. Bonds4

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

1-[11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (PubChem CID 118745265) has the molecular formula C23H31F3N2O4 and a molecular weight of 456.51 g/mol. Its IUPAC name is 1-[11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
PubChem CID118745265
Molecular FormulaC23H31F3N2O4
Molecular Weight456.51 g/mol
Exact Mass456.22
IUPAC Name1-[11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccccc1)N1CCCC2(COCCN(CC3CC3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.C2HF3O2/c24-20(13-18-5-2-1-3-6-18)23-10-4-9-21(16-23)15-22(11-12-25-17-21)14-19-7-8-19;3-2(4,5)1(6)7/h1-3,5-6,19H,4,7-17H2;(H,6,7)
InChIKeyDFBUVEOJNQZVDQ-UHFFFAOYSA-N
XLogP3.21
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(Cyclopropylmethyl)-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 118745129
(2-Fluorophenyl)-(11-methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 118745322
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
[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
1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 127023487

Frequently Asked Questions

What is the IUPAC name of 1-[11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (CID 118745265) is 1-[11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is O=C(Cc1ccccc1)N1CCCC2(COCCN(CC3CC3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is DFBUVEOJNQZVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2.C2HF3O2/c24-20(13-18-5-2-1-3-6-18)23-10-4-9-21(16-23)15-22(11-12-25-17-21)14-19-7-8-19;3-2(4,5)1(6)7/h1-3,5-6,19H,4,7-17H2;(H,6,7).
What are the key properties of 1-[11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
1-[11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.51 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-(cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).