1'-(2-hydroxyethyl)-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid

C19H25F3N2O4 — CID 118744556

IUPAC1'-(2-hydroxyethyl)-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid
SMILESCN1Cc2ccccc2CC2(CCN(CCO)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2.C2HF3O2/c1-18-13-15-5-3-2-4-14(15)12-17(16(18)21)6-8-19(9-7-17)10-11-20;3-2(4,5)1(6)7/h2-5,20H,6-13H2,1H3;(H,6,7)
InChIKeyALOUFSJIXYFKAA-UHFFFAOYSA-N
MW402.41 g/mol
LogP1.91
Rot. Bonds2

About 1'-(2-hydroxyethyl)-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid

1'-(2-hydroxyethyl)-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118744556) has the molecular formula C19H25F3N2O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 1'-(2-hydroxyethyl)-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-(2-hydroxyethyl)-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid
PubChem CID118744556
Molecular FormulaC19H25F3N2O4
Molecular Weight402.41 g/mol
Exact Mass402.18
IUPAC Name1'-(2-hydroxyethyl)-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid
SMILESCN1Cc2ccccc2CC2(CCN(CCO)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2.C2HF3O2/c1-18-13-15-5-3-2-4-14(15)12-17(16(18)21)6-8-19(9-7-17)10-11-20;3-2(4,5)1(6)7/h2-5,20H,6-13H2,1H3;(H,6,7)
InChIKeyALOUFSJIXYFKAA-UHFFFAOYSA-N
XLogP1.91
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1'-(2-Hydroxyethyl)-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 97409691
2-Ethyl-1'-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 97505965
2-(2-Ethyl-3-oxospiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-1'-yl)acetic acid
CID 97505968
4-(1'-ethylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)-4-oxobutanoic acid
CID 134790682
8-(2-Hydroxyethyl)-1-methyl-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742348
1-[2-(2-Hydroxyethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 118743356
[1'-(2-Hydroxyethyl)spiro[indene-3,4'-piperidine]-1-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 118743566
1'-[2-(Dimethylamino)acetyl]-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid
CID 118744518
2-(2-Ethyl-3-oxospiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 118744555
(3R*,4R*)-N-[3,5-bis(trifluoromethyl)benzyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide monohydrochloride
CID 86624550
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide
CID 86624551
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide;hydrochloride
CID 87761993

Frequently Asked Questions

What is the IUPAC name of 1'-(2-hydroxyethyl)-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-(2-hydroxyethyl)-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid (CID 118744556) is 1'-(2-hydroxyethyl)-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-(2-hydroxyethyl)-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-(2-hydroxyethyl)-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid is CN1Cc2ccccc2CC2(CCN(CCO)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-(2-hydroxyethyl)-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is ALOUFSJIXYFKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2.C2HF3O2/c1-18-13-15-5-3-2-4-14(15)12-17(16(18)21)6-8-19(9-7-17)10-11-20;3-2(4,5)1(6)7/h2-5,20H,6-13H2,1H3;(H,6,7).
What are the key properties of 1'-(2-hydroxyethyl)-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid?
1'-(2-hydroxyethyl)-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 402.41 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-hydroxyethyl)-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).