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

C22H27F3N6O5 — CID 155824379

IUPACN,N-diethyl-1'-(pyridazine-4-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)C(=O)C1Cn2ccnc2C2(CCN(C(=O)c3ccnnc3)CC2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N6O3.C2HF3O2/c1-3-24(4-2)18(28)16-14-26-12-9-21-19(26)20(29-16)6-10-25(11-7-20)17(27)15-5-8-22-23-13-15;3-2(4,5)1(6)7/h5,8-9,12-13,16H,3-4,6-7,10-11,14H2,1-2H3;(H,6,7)
InChIKeySNBWSJYVMVBAFD-UHFFFAOYSA-N
MW512.49 g/mol
LogP1.71
Rot. Bonds4

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

N,N-diethyl-1'-(pyridazine-4-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155824379) has the molecular formula C22H27F3N6O5 and a molecular weight of 512.49 g/mol. Its IUPAC name is N,N-diethyl-1'-(pyridazine-4-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-diethyl-1'-(pyridazine-4-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155824379
Molecular FormulaC22H27F3N6O5
Molecular Weight512.49 g/mol
Exact Mass512.20
IUPAC NameN,N-diethyl-1'-(pyridazine-4-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)C(=O)C1Cn2ccnc2C2(CCN(C(=O)c3ccnnc3)CC2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N6O3.C2HF3O2/c1-3-24(4-2)18(28)16-14-26-12-9-21-19(26)20(29-16)6-10-25(11-7-20)17(27)15-5-8-22-23-13-15;3-2(4,5)1(6)7/h5,8-9,12-13,16H,3-4,6-7,10-11,14H2,1-2H3;(H,6,7)
InChIKeySNBWSJYVMVBAFD-UHFFFAOYSA-N
XLogP1.71
TPSA130.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155829780
N,N-dimethyl-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 155837540
(8-Pyrazin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155848694
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
(6S)-N,N-diethyl-1'-(pyridazine-4-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
CID 97360917
(6R)-N,N-diethyl-1'-(pyridazine-4-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
CID 97360918
(6S)-N-methyl-1'-(pyridazine-4-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
CID 97385146
(6R)-N-methyl-1'-(pyridazine-4-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide
CID 97385147
[2-(morpholin-4-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-pyridazin-4-ylmethanone
CID 97390282
[(6R)-1'-(pyridazine-4-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-yl]-pyrrolidin-1-ylmethanone
CID 97506240
[(6S)-1'-(pyridazine-4-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-yl]-pyrrolidin-1-ylmethanone
CID 97506241
[1'-(Pyridazine-4-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-yl]-pyrrolidin-1-ylmethanone
CID 131645690

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1'-(pyridazine-4-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-diethyl-1'-(pyridazine-4-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155824379) is N,N-diethyl-1'-(pyridazine-4-carbonyl)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 N,N-diethyl-1'-(pyridazine-4-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-diethyl-1'-(pyridazine-4-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid is CCN(CC)C(=O)C1Cn2ccnc2C2(CCN(C(=O)c3ccnnc3)CC2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-diethyl-1'-(pyridazine-4-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SNBWSJYVMVBAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3.C2HF3O2/c1-3-24(4-2)18(28)16-14-26-12-9-21-19(26)20(29-16)6-10-25(11-7-20)17(27)15-5-8-22-23-13-15;3-2(4,5)1(6)7/h5,8-9,12-13,16H,3-4,6-7,10-11,14H2,1-2H3;(H,6,7).
What are the key properties of N,N-diethyl-1'-(pyridazine-4-carbonyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;2,2,2-trifluoroacetic acid?
N,N-diethyl-1'-(pyridazine-4-carbonyl)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 512.49 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1'-(pyridazine-4-carbonyl)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 155824379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).