N,N-diethyl-1'-(pyridine-3-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

C25H29F6N5O7 — CID 155860472

IUPACN,N-diethyl-1'-(pyridine-3-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)C(=O)C1Cn2ccnc2C2(CCN(C(=O)c3cccnc3)CC2)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N5O3.2C2HF3O2/c1-3-24(4-2)19(28)17-15-26-13-10-23-20(26)21(29-17)7-11-25(12-8-21)18(27)16-6-5-9-22-14-16;2*3-2(4,5)1(6)7/h5-6,9-10,13-14,17H,3-4,7-8,11-12,15H2,1-2H3;2*(H,6,7)
InChIKeyFNNNRYSSPNBLKG-UHFFFAOYSA-N
MW625.52 g/mol
LogP2.94
Rot. Bonds4

About N,N-diethyl-1'-(pyridine-3-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

N,N-diethyl-1'-(pyridine-3-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155860472) has the molecular formula C25H29F6N5O7 and a molecular weight of 625.52 g/mol. Its IUPAC name is N,N-diethyl-1'-(pyridine-3-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-diethyl-1'-(pyridine-3-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155860472
Molecular FormulaC25H29F6N5O7
Molecular Weight625.52 g/mol
Exact Mass625.20
IUPAC NameN,N-diethyl-1'-(pyridine-3-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)C(=O)C1Cn2ccnc2C2(CCN(C(=O)c3cccnc3)CC2)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N5O3.2C2HF3O2/c1-3-24(4-2)19(28)17-15-26-13-10-23-20(26)21(29-17)7-11-25(12-8-21)18(27)16-6-5-9-22-14-16;2*3-2(4,5)1(6)7/h5-6,9-10,13-14,17H,3-4,7-8,11-12,15H2,1-2H3;2*(H,6,7)
InChIKeyFNNNRYSSPNBLKG-UHFFFAOYSA-N
XLogP2.94
TPSA155.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.52
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N,N-diethyl-1'-(pyridine-3-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

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CID 137533054
US10800784, Example 95
CID 153311197
US10800784, Example 80
CID 153311242
2-Phenyl-6-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}imidazo[1,2-a]pyridine
CID 70715586
(3-Imidazol-1-ylpiperidin-1-yl)-(2-morpholin-4-yl-3-pyridinyl)methanone
CID 53612643
(3-Imidazol-1-ylpiperidin-1-yl)-(6-morpholin-4-yl-3-pyridinyl)methanone
CID 56801172
9-[(1-Methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97385652
N-methyl-1'-(pyridine-2-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
CID 118739649
1'-(Pyridine-4-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
CID 118740817
1'-methyl-N-(pyridin-3-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
CID 118740907
N-methyl-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
CID 118747254
(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775341

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1'-(pyridine-3-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-diethyl-1'-(pyridine-3-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155860472) is N,N-diethyl-1'-(pyridine-3-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-diethyl-1'-(pyridine-3-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-diethyl-1'-(pyridine-3-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCN(CC)C(=O)C1Cn2ccnc2C2(CCN(C(=O)c3cccnc3)CC2)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-diethyl-1'-(pyridine-3-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FNNNRYSSPNBLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3.2C2HF3O2/c1-3-24(4-2)19(28)17-15-26-13-10-23-20(26)21(29-17)7-11-25(12-8-21)18(27)16-6-5-9-22-14-16;2*3-2(4,5)1(6)7/h5-6,9-10,13-14,17H,3-4,7-8,11-12,15H2,1-2H3;2*(H,6,7).
What are the key properties of N,N-diethyl-1'-(pyridine-3-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N,N-diethyl-1'-(pyridine-3-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 625.52 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1'-(pyridine-3-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155860472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).