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

C18H28F3N3O4 — CID 155850426

IUPAC6-(ethoxymethyl)-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(CC2CCOCC2)Cc2cncn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O2.C2HF3O2/c1-2-20-12-15-9-18(8-14-3-5-21-6-4-14)11-16-7-17-13-19(16)10-15;3-2(4,5)1(6)7/h7,13-15H,2-6,8-12H2,1H3;(H,6,7)
InChIKeyBTUMWOZAGDGCKM-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.41
Rot. Bonds5

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

6-(ethoxymethyl)-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155850426) has the molecular formula C18H28F3N3O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 6-(ethoxymethyl)-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(ethoxymethyl)-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155850426
Molecular FormulaC18H28F3N3O4
Molecular Weight407.43 g/mol
Exact Mass407.20
IUPAC Name6-(ethoxymethyl)-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(CC2CCOCC2)Cc2cncn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O2.C2HF3O2/c1-2-20-12-15-9-18(8-14-3-5-21-6-4-14)11-16-7-17-13-19(16)10-15;3-2(4,5)1(6)7/h7,13-15H,2-6,8-12H2,1H3;(H,6,7)
InChIKeyBTUMWOZAGDGCKM-UHFFFAOYSA-N
XLogP2.41
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
Oxan-4-yl-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 118744893
[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
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
6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155826614
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-(Methoxymethyl)-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155828531
N-methyl-N-[[7-(oxan-4-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828630
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
N,N-dimethyl-2-[7-(oxan-4-ylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155832216
6-(Cyclobutylmethoxymethyl)-8-(cyclobutylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155832299
8-Cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155838117

Frequently Asked Questions

What is the IUPAC name of 6-(ethoxymethyl)-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(ethoxymethyl)-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155850426) is 6-(ethoxymethyl)-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(ethoxymethyl)-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(ethoxymethyl)-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is CCOCC1CN(CC2CCOCC2)Cc2cncn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(ethoxymethyl)-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is BTUMWOZAGDGCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2.C2HF3O2/c1-2-20-12-15-9-18(8-14-3-5-21-6-4-14)11-16-7-17-13-19(16)10-15;3-2(4,5)1(6)7/h7,13-15H,2-6,8-12H2,1H3;(H,6,7).
What are the key properties of 6-(ethoxymethyl)-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
6-(ethoxymethyl)-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 407.43 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethoxymethyl)-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).