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

C22H26F6N4O5 — CID 118746036

IUPAC1-(cyclopropylmethoxymethyl)-8-(pyridin-4-ylmethyl)-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(CN2CCCn3cnc(COCC4CC4)c3C2)ccn1
InChIInChI=1S/C18H24N4O.2C2HF3O2/c1-8-21(10-15-4-6-19-7-5-15)11-18-17(20-14-22(18)9-1)13-23-12-16-2-3-16;2*3-2(4,5)1(6)7/h4-7,14,16H,1-3,8-13H2;2*(H,6,7)
InChIKeyWJTLHPQBYBZWRK-UHFFFAOYSA-N
MW540.46 g/mol
LogP3.88
Rot. Bonds6

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

1-(cyclopropylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746036) has the molecular formula C22H26F6N4O5 and a molecular weight of 540.46 g/mol. Its IUPAC name is 1-(cyclopropylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(cyclopropylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746036
Molecular FormulaC22H26F6N4O5
Molecular Weight540.46 g/mol
Exact Mass540.18
IUPAC Name1-(cyclopropylmethoxymethyl)-8-(pyridin-4-ylmethyl)-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(CN2CCCn3cnc(COCC4CC4)c3C2)ccn1
InChIInChI=1S/C18H24N4O.2C2HF3O2/c1-8-21(10-15-4-6-19-7-5-15)11-18-17(20-14-22(18)9-1)13-23-12-16-2-3-16;2*3-2(4,5)1(6)7/h4-7,14,16H,1-3,8-13H2;2*(H,6,7)
InChIKeyWJTLHPQBYBZWRK-UHFFFAOYSA-N
XLogP3.88
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(Cyclopropylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97381677
1-(Cyclopropylmethoxymethyl)-8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743393
8-[(4-Fluorophenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745381
8-methyl-3-(oxan-4-ylmethoxymethyl)-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 118745697
3-(methoxymethyl)-8-methyl-7-(pyridin-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 118746364
3-(Cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746721
N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746782
3-methyl-4-(phenylmethoxymethyl)-5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 118747145
6-(Methoxymethyl)-8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155824662
6-[[8-(Cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155825308
8-(Cyclopropylmethyl)-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155825402
6-(Pyridin-4-ylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
CID 155825784

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(cyclopropylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 118746036) is 1-(cyclopropylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(cyclopropylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(cyclopropylmethoxymethyl)-8-(pyridin-4-ylmethyl)-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(CN2CCCn3cnc(COCC4CC4)c3C2)ccn1.
What is the InChIKey of 1-(cyclopropylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WJTLHPQBYBZWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O.2C2HF3O2/c1-8-21(10-15-4-6-19-7-5-15)11-18-17(20-14-22(18)9-1)13-23-12-16-2-3-16;2*3-2(4,5)1(6)7/h4-7,14,16H,1-3,8-13H2;2*(H,6,7).
What are the key properties of 1-(cyclopropylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
1-(cyclopropylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 540.46 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).