8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C15H22F3N3O3 — CID 155838117

IUPAC8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(C2CCC2)Cc2cncn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O.C2HF3O2/c1-17-9-11-6-15(12-3-2-4-12)8-13-5-14-10-16(13)7-11;3-2(4,5)1(6)7/h5,10-12H,2-4,6-9H2,1H3;(H,6,7)
InChIKeyRWIYAGQOENFNJA-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.15
Rot. Bonds3

About 8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155838117) has the molecular formula C15H22F3N3O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155838117
Molecular FormulaC15H22F3N3O3
Molecular Weight349.35 g/mol
Exact Mass349.16
IUPAC Name8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(C2CCC2)Cc2cncn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O.C2HF3O2/c1-17-9-11-6-15(12-3-2-4-12)8-13-5-14-10-16(13)7-11;3-2(4,5)1(6)7/h5,10-12H,2-4,6-9H2,1H3;(H,6,7)
InChIKeyRWIYAGQOENFNJA-UHFFFAOYSA-N
XLogP2.15
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
CID 155823505
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
6-(Cyclobutylmethoxymethyl)-8-(cyclobutylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155832299
N-methyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155840482
7-(Oxolan-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155843098
2-[(8-Methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155844337
8-(Cyclobutylmethyl)-6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155850350
6-(Ethoxymethyl)-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155850426
4-[[7-(Cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155853329
6-Hydroxymethyl-6,7-Dihydro-5H,9H-Imidazo[1,5-A][1,4]Diazepine-8-Carboxylic Acid Tert-Butyl Ester
CID 131638053
Methyl 2-methyl-3-[methyl-[(3-propan-2-ylimidazol-4-yl)methyl]amino]propanoate
CID 66153078
(6S)-8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97474949

Frequently Asked Questions

What is the IUPAC name of 8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155838117) is 8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is COCC1CN(C2CCC2)Cc2cncn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is RWIYAGQOENFNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O.C2HF3O2/c1-17-9-11-6-15(12-3-2-4-12)8-13-5-14-10-16(13)7-11;3-2(4,5)1(6)7/h5,10-12H,2-4,6-9H2,1H3;(H,6,7).
What are the key properties of 8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 349.35 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).