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

C24H26F6N4O5 — CID 155838044

IUPAC6-(ethoxymethyl)-8-(quinolin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCC1CN(Cc2ccc3ccccc3n2)Cc2cncn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O.2C2HF3O2/c1-2-25-14-16-10-23(13-19-9-21-15-24(19)11-16)12-18-8-7-17-5-3-4-6-20(17)22-18;2*3-2(4,5)1(6)7/h3-9,15-16H,2,10-14H2,1H3;2*(H,6,7)
InChIKeyDCJYPDALTGVPTH-UHFFFAOYSA-N
MW564.48 g/mol
LogP4.37
Rot. Bonds5

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

6-(ethoxymethyl)-8-(quinolin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155838044) has the molecular formula C24H26F6N4O5 and a molecular weight of 564.48 g/mol. Its IUPAC name is 6-(ethoxymethyl)-8-(quinolin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-(ethoxymethyl)-8-(quinolin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155838044
Molecular FormulaC24H26F6N4O5
Molecular Weight564.48 g/mol
Exact Mass564.18
IUPAC Name6-(ethoxymethyl)-8-(quinolin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCC1CN(Cc2ccc3ccccc3n2)Cc2cncn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O.2C2HF3O2/c1-2-25-14-16-10-23(13-19-9-21-15-24(19)11-16)12-18-8-7-17-5-3-4-6-20(17)22-18;2*3-2(4,5)1(6)7/h3-9,15-16H,2,10-14H2,1H3;2*(H,6,7)
InChIKeyDCJYPDALTGVPTH-UHFFFAOYSA-N
XLogP4.37
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.48
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(6S)-6-(ethoxymethyl)-8-(quinolin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97474643
6-(cyclobutylmethoxymethyl)-8-(cyclobutylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155832299
6-(cyclopropylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155855681
7-(pyrrolidin-1-ylmethyl)-5-(quinolin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
CID 155852240
N-methyl-2-[5-(quinolin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide;2,2,2-trifluoroacetic acid
CID 171693397
8-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155845980
N-cyclobutyl-5-(quinolin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155863120
[(6R)-6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylindazol-3-yl)methanone
CID 97475300
N,N-dimethyl-2-[[(6R)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]acetamide
CID 97485733
8-ethoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155833679
7-(pyridin-2-ylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155862056
(6R)-6-(cyclopropylmethoxymethyl)-8-(2-phenylethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97474391

Frequently Asked Questions

What is the IUPAC name of 6-(ethoxymethyl)-8-(quinolin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-(ethoxymethyl)-8-(quinolin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155838044) is 6-(ethoxymethyl)-8-(quinolin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-(ethoxymethyl)-8-(quinolin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-(ethoxymethyl)-8-(quinolin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is CCOCC1CN(Cc2ccc3ccccc3n2)Cc2cncn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(ethoxymethyl)-8-(quinolin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DCJYPDALTGVPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O.2C2HF3O2/c1-2-25-14-16-10-23(13-19-9-21-15-24(19)11-16)12-18-8-7-17-5-3-4-6-20(17)22-18;2*3-2(4,5)1(6)7/h3-9,15-16H,2,10-14H2,1H3;2*(H,6,7).
What are the key properties of 6-(ethoxymethyl)-8-(quinolin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
6-(ethoxymethyl)-8-(quinolin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 564.48 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethoxymethyl)-8-(quinolin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).