1-[7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid

C17H25F3N4O4 — CID 155857209

IUPAC1-[7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCOC2CCN(Cc3cncn3C)CCC21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2.C2HF3O2/c1-12(20)19-7-8-21-15-4-6-18(5-3-14(15)19)10-13-9-16-11-17(13)2;3-2(4,5)1(6)7/h9,11,14-15H,3-8,10H2,1-2H3;(H,6,7)
InChIKeyNGDDASZDFJGYNN-UHFFFAOYSA-N
MW406.41 g/mol
LogP1.27
Rot. Bonds2

About 1-[7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid

1-[7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155857209) has the molecular formula C17H25F3N4O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is 1-[7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155857209
Molecular FormulaC17H25F3N4O4
Molecular Weight406.41 g/mol
Exact Mass406.18
IUPAC Name1-[7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCOC2CCN(Cc3cncn3C)CCC21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2.C2HF3O2/c1-12(20)19-7-8-21-15-4-6-18(5-3-14(15)19)10-13-9-16-11-17(13)2;3-2(4,5)1(6)7/h9,11,14-15H,3-8,10H2,1-2H3;(H,6,7)
InChIKeyNGDDASZDFJGYNN-UHFFFAOYSA-N
XLogP1.27
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[(3-Methylimidazol-4-yl)methyl]-11-methylsulfonyl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118744418
2-Cyclopropyl-1-[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118744894
[3-(Morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118744895
Morpholin-4-yl-[3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 118744896
3-(morpholin-4-ylmethyl)-N-propan-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118745366
7-(Oxolan-3-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118745772
7-(2-Methoxyethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155826777
4-[[7-(Oxan-4-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155831214
(1-Methylimidazol-4-yl)-(8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155835833
7-[(3-Methylimidazol-4-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;tris(2,2,2-trifluoroacetic acid)
CID 155838612
[3-(Diethylaminomethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155839025
2-[[7-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155845905

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155857209) is 1-[7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCOC2CCN(Cc3cncn3C)CCC21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NGDDASZDFJGYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2.C2HF3O2/c1-12(20)19-7-8-21-15-4-6-18(5-3-14(15)19)10-13-9-16-11-17(13)2;3-2(4,5)1(6)7/h9,11,14-15H,3-8,10H2,1-2H3;(H,6,7).
What are the key properties of 1-[7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 406.41 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-4-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).