[3-(4-methylphenyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine]-1'-yl]-(5-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid

C26H27F3N4O4 — CID 155840271

IUPAC[3-(4-methylphenyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine]-1'-yl]-(5-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cnc3n2C2(CCN(C(=O)c4cncc(C)c4)CC2)COC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N4O2.C2HF3O2/c1-17-3-5-19(6-4-17)21-14-26-22-15-30-16-24(28(21)22)7-9-27(10-8-24)23(29)20-11-18(2)12-25-13-20;3-2(4,5)1(6)7/h3-6,11-14H,7-10,15-16H2,1-2H3;(H,6,7)
InChIKeyQOJORCVPLSMZLR-UHFFFAOYSA-N
MW516.52 g/mol
LogP4.36
Rot. Bonds2

About [3-(4-methylphenyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine]-1'-yl]-(5-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid

[3-(4-methylphenyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine]-1'-yl]-(5-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155840271) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is [3-(4-methylphenyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine]-1'-yl]-(5-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(4-methylphenyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine]-1'-yl]-(5-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155840271
Molecular FormulaC26H27F3N4O4
Molecular Weight516.52 g/mol
Exact Mass516.20
IUPAC Name[3-(4-methylphenyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine]-1'-yl]-(5-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cnc3n2C2(CCN(C(=O)c4cncc(C)c4)CC2)COC3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N4O2.C2HF3O2/c1-17-3-5-19(6-4-17)21-14-26-22-15-30-16-24(28(21)22)7-9-27(10-8-24)23(29)20-11-18(2)12-25-13-20;3-2(4,5)1(6)7/h3-6,11-14H,7-10,15-16H2,1-2H3;(H,6,7)
InChIKeyQOJORCVPLSMZLR-UHFFFAOYSA-N
XLogP4.36
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-(4-methylphenyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine]-1'-yl]-(5-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-(4-methylphenyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155866664
N-[7-(5-methylpyridine-3-carbonyl)-7-azaspiro[3.5]nonan-2-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155866198
4-(1-methylpyrazol-4-yl)-8-(5-methylpyridine-3-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155825983
[3-(4-fluorophenyl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-(4-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155842463
(4-hydroxy-4-methylazepan-1-yl)-(5-methyl-3-pyridinyl)methanone
CID 107406442
2,2,2-trifluoroacetic acid;N,N,2-trimethyl-5-(5-methylpyridine-3-carbonyl)spiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-1'-carboxamide
CID 155862014
(7-ethyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)-pyridin-3-ylmethanone;tris(2,2,2-trifluoroacetic acid)
CID 155833109
(4-methylphenyl)-(3-pyridin-3-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 155850799
2-(5-methoxypyridine-3-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167765410
(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)-(5-methyl-3-pyridinyl)methanone
CID 131663291
4-(4-fluorophenyl)-9-(5-methylpyridine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155999182
1-[[(3R,3aS,6aS)-5-(5-methylpyridine-3-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155860898

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine]-1'-yl]-(5-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(4-methylphenyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine]-1'-yl]-(5-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid (CID 155840271) is [3-(4-methylphenyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine]-1'-yl]-(5-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(4-methylphenyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine]-1'-yl]-(5-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(4-methylphenyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine]-1'-yl]-(5-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid is Cc1ccc(-c2cnc3n2C2(CCN(C(=O)c4cncc(C)c4)CC2)COC3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-(4-methylphenyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine]-1'-yl]-(5-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is QOJORCVPLSMZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2.C2HF3O2/c1-17-3-5-19(6-4-17)21-14-26-22-15-30-16-24(28(21)22)7-9-27(10-8-24)23(29)20-11-18(2)12-25-13-20;3-2(4,5)1(6)7/h3-6,11-14H,7-10,15-16H2,1-2H3;(H,6,7).
What are the key properties of [3-(4-methylphenyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine]-1'-yl]-(5-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid?
[3-(4-methylphenyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine]-1'-yl]-(5-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 516.52 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)spiro[6,8-dihydroimidazo[2,1-c][1,4]oxazine-5,4'-piperidine]-1'-yl]-(5-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).