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

C21H26F6N4O4S — CID 118746676

IUPAC1-(pyrrolidin-1-ylmethyl)-8-(thiophen-2-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.c1csc(CN2CCCn3cnc(CN4CCCC4)c3C2)c1
InChIInChI=1S/C17H24N4S.2C2HF3O2/c1-2-7-19(6-1)12-16-17-13-20(11-15-5-3-10-22-15)8-4-9-21(17)14-18-16;2*3-2(4,5)1(6)7/h3,5,10,14H,1-2,4,6-9,11-13H2;2*(H,6,7)
InChIKeyJIUGOIKKNOLXRG-UHFFFAOYSA-N
MW544.52 g/mol
LogP4.21
Rot. Bonds4

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

1-(pyrrolidin-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746676) has the molecular formula C21H26F6N4O4S and a molecular weight of 544.52 g/mol. Its IUPAC name is 1-(pyrrolidin-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(pyrrolidin-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746676
Molecular FormulaC21H26F6N4O4S
Molecular Weight544.52 g/mol
Exact Mass544.16
IUPAC Name1-(pyrrolidin-1-ylmethyl)-8-(thiophen-2-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.c1csc(CN2CCCn3cnc(CN4CCCC4)c3C2)c1
InChIInChI=1S/C17H24N4S.2C2HF3O2/c1-2-7-19(6-1)12-16-17-13-20(11-15-5-3-10-22-15)8-4-9-21(17)14-18-16;2*3-2(4,5)1(6)7/h3,5,10,14H,1-2,4,6-9,11-13H2;2*(H,6,7)
InChIKeyJIUGOIKKNOLXRG-UHFFFAOYSA-N
XLogP4.21
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.52
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(pyrrolidin-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(pyrrolidin-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 118746676) is 1-(pyrrolidin-1-ylmethyl)-8-(thiophen-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 1-(pyrrolidin-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(pyrrolidin-1-ylmethyl)-8-(thiophen-2-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.c1csc(CN2CCCn3cnc(CN4CCCC4)c3C2)c1.
What is the InChIKey of 1-(pyrrolidin-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JIUGOIKKNOLXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S.2C2HF3O2/c1-2-7-19(6-1)12-16-17-13-20(11-15-5-3-10-22-15)8-4-9-21(17)14-18-16;2*3-2(4,5)1(6)7/h3,5,10,14H,1-2,4,6-9,11-13H2;2*(H,6,7).
What are the key properties of 1-(pyrrolidin-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
1-(pyrrolidin-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 544.52 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyrrolidin-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).