1'-butanoyl-N-(oxolan-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid

C22H31F3N4O6 — CID 155826151

IUPAC1'-butanoyl-N-(oxolan-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCC(=O)N1CCC2(CC1)OC(C(=O)NCC1CCCO1)Cn1ccnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N4O4.C2HF3O2/c1-2-4-17(25)23-9-6-20(7-10-23)19-21-8-11-24(19)14-16(28-20)18(26)22-13-15-5-3-12-27-15;3-2(4,5)1(6)7/h8,11,15-16H,2-7,9-10,12-14H2,1H3,(H,22,26);(H,6,7)
InChIKeySPMRIOVDELUMBN-UHFFFAOYSA-N
MW504.51 g/mol
LogP1.83
Rot. Bonds5

About 1'-butanoyl-N-(oxolan-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid

1'-butanoyl-N-(oxolan-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155826151) has the molecular formula C22H31F3N4O6 and a molecular weight of 504.51 g/mol. Its IUPAC name is 1'-butanoyl-N-(oxolan-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-butanoyl-N-(oxolan-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155826151
Molecular FormulaC22H31F3N4O6
Molecular Weight504.51 g/mol
Exact Mass504.22
IUPAC Name1'-butanoyl-N-(oxolan-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCC(=O)N1CCC2(CC1)OC(C(=O)NCC1CCCO1)Cn1ccnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N4O4.C2HF3O2/c1-2-4-17(25)23-9-6-20(7-10-23)19-21-8-11-24(19)14-16(28-20)18(26)22-13-15-5-3-12-27-15;3-2(4,5)1(6)7/h8,11,15-16H,2-7,9-10,12-14H2,1H3,(H,22,26);(H,6,7)
InChIKeySPMRIOVDELUMBN-UHFFFAOYSA-N
XLogP1.83
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1'-(2-fluoroethyl)-N-methylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
CID 118739812
1-N'-cyclopentyl-6-N-methylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1',6-dicarboxamide
CID 118740816
1-N'-cyclopentylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1',6-dicarboxamide
CID 118744704
1'-(3-Methylbutanoyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
CID 118744711
1-N'-(2-methylpropyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1',6-dicarboxamide
CID 118744714
1'-(2-cyclopentylacetyl)-N-methylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
CID 118743969
1-N'-cyclopentylspiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1',6-dicarboxamide;2,2,2-trifluoroacetic acid
CID 118744703
1'-(3-Methylbutanoyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
CID 118744710
1-N'-(2-methylpropyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-1',6-dicarboxamide;2,2,2-trifluoroacetic acid
CID 118744713
N-[[(1R,3aR,7aR)-5-propyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021620
N-[[(1R,3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021794
N-[[(1R,3aR,7aR)-5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021939

Frequently Asked Questions

What is the IUPAC name of 1'-butanoyl-N-(oxolan-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-butanoyl-N-(oxolan-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155826151) is 1'-butanoyl-N-(oxolan-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-butanoyl-N-(oxolan-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-butanoyl-N-(oxolan-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid is CCCC(=O)N1CCC2(CC1)OC(C(=O)NCC1CCCO1)Cn1ccnc12.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-butanoyl-N-(oxolan-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SPMRIOVDELUMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4.C2HF3O2/c1-2-4-17(25)23-9-6-20(7-10-23)19-21-8-11-24(19)14-16(28-20)18(26)22-13-15-5-3-12-27-15;3-2(4,5)1(6)7/h8,11,15-16H,2-7,9-10,12-14H2,1H3,(H,22,26);(H,6,7).
What are the key properties of 1'-butanoyl-N-(oxolan-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?
1'-butanoyl-N-(oxolan-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 504.51 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-butanoyl-N-(oxolan-2-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).