[(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid

C23H27F3N2O4 — CID 155842639

IUPAC[(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1CN(C)C[C@@]12CCN(C(=O)c1ccc3ccccc3c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O2.C2HF3O2/c1-22-12-19(13-25-2)21(14-22)9-10-23(15-21)20(24)18-8-7-16-5-3-4-6-17(16)11-18;3-2(4,5)1(6)7/h3-8,11,19H,9-10,12-15H2,1-2H3;(H,6,7)/t19-,21+;/m0./s1
InChIKeyBEXASNFAKCONAK-LZAGWAHOSA-N
MW452.47 g/mol
LogP3.51
Rot. Bonds3

About [(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid

[(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155842639) has the molecular formula C23H27F3N2O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is [(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155842639
Molecular FormulaC23H27F3N2O4
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Name[(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1CN(C)C[C@@]12CCN(C(=O)c1ccc3ccccc3c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O2.C2HF3O2/c1-22-12-19(13-25-2)21(14-22)9-10-23(15-21)20(24)18-8-7-16-5-3-4-6-17(16)11-18;3-2(4,5)1(6)7/h3-8,11,19H,9-10,12-15H2,1-2H3;(H,6,7)/t19-,21+;/m0./s1
InChIKeyBEXASNFAKCONAK-LZAGWAHOSA-N
XLogP3.51
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(5S,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone
CID 124821690
(4-ethylphenyl)-[(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155832036
(3,4-difluorophenyl)-[(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone
CID 97485532
1-benzothiophen-2-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155848586
(3-fluoro-4-methoxyphenyl)-[(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone
CID 97485481
(3-chlorophenyl)-[(5S,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone
CID 124915399
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155833366
[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155830989
1-[(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-2-phenylethanone
CID 97484939
(3-fluorophenyl)-[2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155860608
(3,5-dimethylphenyl)-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 91922040
(5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155851278

Frequently Asked Questions

What is the IUPAC name of [(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155842639) is [(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid is COC[C@@H]1CN(C)C[C@@]12CCN(C(=O)c1ccc3ccccc3c1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of [(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BEXASNFAKCONAK-LZAGWAHOSA-N. The full InChI is InChI=1S/C21H26N2O2.C2HF3O2/c1-22-12-19(13-25-2)21(14-22)9-10-23(15-21)20(24)18-8-7-16-5-3-4-6-17(16)11-18;3-2(4,5)1(6)7/h3-8,11,19H,9-10,12-15H2,1-2H3;(H,6,7)/t19-,21+;/m0./s1.
What are the key properties of [(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid?
[(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 452.47 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).