2-(2-ethyl-3-oxospiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid

C20H25F3N2O5 — CID 118744555

IUPAC2-(2-ethyl-3-oxospiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid
SMILESCCN1Cc2ccccc2CC2(CCN(CC(=O)O)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O3.C2HF3O2/c1-2-20-12-15-6-4-3-5-14(15)11-18(17(20)23)7-9-19(10-8-18)13-16(21)22;3-2(4,5)1(6)7/h3-6H,2,7-13H2,1H3,(H,21,22);(H,6,7)
InChIKeyWSFBXIABXNXCLF-UHFFFAOYSA-N
MW430.42 g/mol
LogP2.39
Rot. Bonds3

About 2-(2-ethyl-3-oxospiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid

2-(2-ethyl-3-oxospiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 118744555) has the molecular formula C20H25F3N2O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is 2-(2-ethyl-3-oxospiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-ethyl-3-oxospiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid
PubChem CID118744555
Molecular FormulaC20H25F3N2O5
Molecular Weight430.42 g/mol
Exact Mass430.17
IUPAC Name2-(2-ethyl-3-oxospiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid
SMILESCCN1Cc2ccccc2CC2(CCN(CC(=O)O)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N2O3.C2HF3O2/c1-2-20-12-15-6-4-3-5-14(15)11-18(17(20)23)7-9-19(10-8-18)13-16(21)22;3-2(4,5)1(6)7/h3-6H,2,7-13H2,1H3,(H,21,22);(H,6,7)
InChIKeyWSFBXIABXNXCLF-UHFFFAOYSA-N
XLogP2.39
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-1'-methylsulfonylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 97401168
1'-[2-(4-chlorophenyl)acetyl]-2-ethylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131685454
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'-pyridin-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;2,2,2-trifluoroacetic acid
CID 155839042
2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 155853363
2-ethyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 171697221
1'-(2-hydroxyethyl)-2-methylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 97409691
2-ethyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155834850
2-ethyl-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155841735
2,8-bis(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 171693389
2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid
CID 54461030

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3-oxospiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-ethyl-3-oxospiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid (CID 118744555) is 2-(2-ethyl-3-oxospiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-ethyl-3-oxospiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-ethyl-3-oxospiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid is CCN1Cc2ccccc2CC2(CCN(CC(=O)O)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-ethyl-3-oxospiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WSFBXIABXNXCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3.C2HF3O2/c1-2-20-12-15-6-4-3-5-14(15)11-18(17(20)23)7-9-19(10-8-18)13-16(21)22;3-2(4,5)1(6)7/h3-6H,2,7-13H2,1H3,(H,21,22);(H,6,7).
What are the key properties of 2-(2-ethyl-3-oxospiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid?
2-(2-ethyl-3-oxospiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 430.42 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3-oxospiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).