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)

C24H30F6N4O6 — CID 155845980

IUPAC8-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(COCC2CN(CC3CCOCC3)Cc3cncn3C2)ccn1
InChIInChI=1S/C20H28N4O2.2C2HF3O2/c1-5-21-6-2-18(1)14-26-15-19-11-23(10-17-3-7-25-8-4-17)13-20-9-22-16-24(20)12-19;2*3-2(4,5)1(6)7/h1-2,5-6,9,16-17,19H,3-4,7-8,10-15H2;2*(H,6,7)
InChIKeyBLVIZSAVFZZFPX-UHFFFAOYSA-N
MW584.51 g/mol
LogP3.62
Rot. Bonds6

About 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)

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) (PubChem CID 155845980) has the molecular formula C24H30F6N4O6 and a molecular weight of 584.51 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name8-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155845980
Molecular FormulaC24H30F6N4O6
Molecular Weight584.51 g/mol
Exact Mass584.21
IUPAC Name8-(oxan-4-ylmethyl)-6-(pyridin-4-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(COCC2CN(CC3CCOCC3)Cc3cncn3C2)ccn1
InChIInChI=1S/C20H28N4O2.2C2HF3O2/c1-5-21-6-2-18(1)14-26-15-19-11-23(10-17-3-7-25-8-4-17)13-20-9-22-16-24(20)12-19;2*3-2(4,5)1(6)7/h1-2,5-6,9,16-17,19H,3-4,7-8,10-15H2;2*(H,6,7)
InChIKeyBLVIZSAVFZZFPX-UHFFFAOYSA-N
XLogP3.62
TPSA127.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.51
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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) with MolForge

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Related Compounds

6-(cyclobutylmethoxymethyl)-8-(cyclobutylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155832299
2-cyclopropyl-1-[(6S)-6-(pyridin-4-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 97474718
6-(cyclopropylmethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155855681
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
2-ethoxy-1-[5-(pyridin-4-ylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155865169
1-methyl-5-(oxan-4-ylmethyl)-7-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 155824715
2-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 171693209
(3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155826689
1-(3,3-difluoroazetidin-1-yl)-2-[5-(oxan-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155861648
8-(cyclopropylmethyl)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155859513
2-[7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155844178
3-(oxan-4-ylmethyl)-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 171689870

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(COCC2CN(CC3CCOCC3)Cc3cncn3C2)ccn1.
What is the InChIKey of 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)?
The InChIKey is BLVIZSAVFZZFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.2C2HF3O2/c1-5-21-6-2-18(1)14-26-15-19-11-23(10-17-3-7-25-8-4-17)13-20-9-22-16-24(20)12-19;2*3-2(4,5)1(6)7/h1-2,5-6,9,16-17,19H,3-4,7-8,10-15H2;2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 584.51 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155845980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).