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

C20H25F6N5O5 — CID 171695633

IUPAC8-(oxan-4-yl)-1-(pyrazol-1-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.c1cnn(Cc2ncn3c2CN(C2CCOCC2)CCC3)c1
InChIInChI=1S/C16H23N5O.2C2HF3O2/c1-5-18-21(8-1)11-15-16-12-19(14-3-9-22-10-4-14)6-2-7-20(16)13-17-15;2*3-2(4,5)1(6)7/h1,5,8,13-14H,2-4,6-7,9-12H2;2*(H,6,7)
InChIKeyMSPHFPGGUBWCMD-UHFFFAOYSA-N
MW529.44 g/mol
LogP2.78
Rot. Bonds3

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

8-(oxan-4-yl)-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171695633) has the molecular formula C20H25F6N5O5 and a molecular weight of 529.44 g/mol. Its IUPAC name is 8-(oxan-4-yl)-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(oxan-4-yl)-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID171695633
Molecular FormulaC20H25F6N5O5
Molecular Weight529.44 g/mol
Exact Mass529.18
IUPAC Name8-(oxan-4-yl)-1-(pyrazol-1-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.c1cnn(Cc2ncn3c2CN(C2CCOCC2)CCC3)c1
InChIInChI=1S/C16H23N5O.2C2HF3O2/c1-5-18-21(8-1)11-15-16-12-19(14-3-9-22-10-4-14)6-2-7-20(16)13-17-15;2*3-2(4,5)1(6)7/h1,5,8,13-14H,2-4,6-7,9-12H2;2*(H,6,7)
InChIKeyMSPHFPGGUBWCMD-UHFFFAOYSA-N
XLogP2.78
TPSA122.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(1-Methylpyrazol-4-yl)methyl]-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155823452
8-methyl-7-(oxolan-3-ylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155823458
8-methyl-7-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155824913
8-methyl-7-(oxolan-3-yl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155827631
5-[(1-Methylimidazol-2-yl)methyl]-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155828348
N,N-dimethyl-1-[7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 155834356
8-methyl-7-(oxan-4-yl)-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155836890
6-(Cyclopropylmethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155837746
N-[[5-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155839595
6-(Cyclobutylmethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155843035
7-(oxan-4-yl)-2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155843421
8-(Oxan-4-yl)-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
CID 155857204

Frequently Asked Questions

What is the IUPAC name of 8-(oxan-4-yl)-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(oxan-4-yl)-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 171695633) is 8-(oxan-4-yl)-1-(pyrazol-1-ylmethyl)-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-yl)-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(oxan-4-yl)-1-(pyrazol-1-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.c1cnn(Cc2ncn3c2CN(C2CCOCC2)CCC3)c1.
What is the InChIKey of 8-(oxan-4-yl)-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MSPHFPGGUBWCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O.2C2HF3O2/c1-5-18-21(8-1)11-15-16-12-19(14-3-9-22-10-4-14)6-2-7-20(16)13-17-15;2*3-2(4,5)1(6)7/h1,5,8,13-14H,2-4,6-7,9-12H2;2*(H,6,7).
What are the key properties of 8-(oxan-4-yl)-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
8-(oxan-4-yl)-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 529.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(oxan-4-yl)-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171695633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).