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

C23H31F3N2O6 — CID 155833366

IUPAC3,4-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
SMILESCOCC1CN(C)CC12CCN(C(=O)c1ccc3c(c1)OCCCO3)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O4.C2HF3O2/c1-22-13-17(14-25-2)21(15-22)6-8-23(9-7-21)20(24)16-4-5-18-19(12-16)27-11-3-10-26-18;3-2(4,5)1(6)7/h4-5,12,17H,3,6-11,13-15H2,1-2H3;(H,6,7)
InChIKeyPKUBLQFQGYBDAG-UHFFFAOYSA-N
MW488.50 g/mol
LogP2.91
Rot. Bonds3

About 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

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 (PubChem CID 155833366) has the molecular formula C23H31F3N2O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,4-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
PubChem CID155833366
Molecular FormulaC23H31F3N2O6
Molecular Weight488.50 g/mol
Exact Mass488.21
IUPAC Name3,4-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
SMILESCOCC1CN(C)CC12CCN(C(=O)c1ccc3c(c1)OCCCO3)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O4.C2HF3O2/c1-22-13-17(14-25-2)21(15-22)6-8-23(9-7-21)20(24)16-4-5-18-19(12-16)27-11-3-10-26-18;3-2(4,5)1(6)7/h4-5,12,17H,3,6-11,13-15H2,1-2H3;(H,6,7)
InChIKeyPKUBLQFQGYBDAG-UHFFFAOYSA-N
XLogP2.91
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 131646900
[(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842639
(4-ethylphenyl)-[(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155832036
2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 131658692
1-benzothiophen-2-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155848586
(3,5-dimethylphenyl)-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 91922040
(3,4-difluorophenyl)-[(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone
CID 97485532
(3-fluorophenyl)-[2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155860608
[(5S,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone
CID 124821690
(3-fluoro-4-methoxyphenyl)-[(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone
CID 97485481
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 133142534
8-[(2,5-dimethylphenyl)methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155828711

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC1CN(C)CC12CCN(C(=O)c1ccc3c(c1)OCCCO3)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is PKUBLQFQGYBDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4.C2HF3O2/c1-22-13-17(14-25-2)21(15-22)6-8-23(9-7-21)20(24)16-4-5-18-19(12-16)27-11-3-10-26-18;3-2(4,5)1(6)7/h4-5,12,17H,3,6-11,13-15H2,1-2H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 488.50 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155833366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).