2-methyl-1'-pyridin-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid

C22H24F3N3O3 — CID 155839042

IUPAC2-methyl-1'-pyridin-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid
SMILESCN1Cc2ccccc2CC2(CCN(c3ccccn3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3O.C2HF3O2/c1-22-15-17-7-3-2-6-16(17)14-20(19(22)24)9-12-23(13-10-20)18-8-4-5-11-21-18;3-2(4,5)1(6)7/h2-8,11H,9-10,12-15H2,1H3;(H,6,7)
InChIKeyDLYMJEKZXRIJHP-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.52
Rot. Bonds1

About 2-methyl-1'-pyridin-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid

2-methyl-1'-pyridin-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155839042) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is 2-methyl-1'-pyridin-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-1'-pyridin-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid
PubChem CID155839042
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name2-methyl-1'-pyridin-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid
SMILESCN1Cc2ccccc2CC2(CCN(c3ccccn3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3O.C2HF3O2/c1-22-15-17-7-3-2-6-16(17)14-20(19(22)24)9-12-23(13-10-20)18-8-4-5-11-21-18;3-2(4,5)1(6)7/h2-8,11H,9-10,12-15H2,1H3;(H,6,7)
InChIKeyDLYMJEKZXRIJHP-UHFFFAOYSA-N
XLogP3.52
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1'-[2-(dimethylamino)acetyl]-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid
CID 118744518
1'-(6-methylpyridazin-3-yl)-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155864804
2-methyl-1'-(pyrazine-2-carbonyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 97452762
1'-(2-hydroxyethyl)-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 97409691
(6S)-2'-oxo-1'-pyridin-2-ylspiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxylic acid
CID 122616409
2-(2-ethyl-3-oxospiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 118744555
(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155826254
pyrazin-2-yl-(8-pyridin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155827065
3-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)pyridine-2-carboxylic acid
CID 175867076
2-methyl-9-(6-methyl-2-pyridinyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155842713
6-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155953704
2-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155834844

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1'-pyridin-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-1'-pyridin-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid (CID 155839042) is 2-methyl-1'-pyridin-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-1'-pyridin-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-1'-pyridin-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid is CN1Cc2ccccc2CC2(CCN(c3ccccn3)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-1'-pyridin-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is DLYMJEKZXRIJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O.C2HF3O2/c1-22-15-17-7-3-2-6-16(17)14-20(19(22)24)9-12-23(13-10-20)18-8-4-5-11-21-18;3-2(4,5)1(6)7/h2-8,11H,9-10,12-15H2,1H3;(H,6,7).
What are the key properties of 2-methyl-1'-pyridin-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid?
2-methyl-1'-pyridin-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 435.45 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1'-pyridin-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).