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

C21H26F6N4O4S — CID 155827800

IUPAC3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCc3ncc(CN4CCCC4)n3CC2)c1
InChIInChI=1S/C17H24N4S.2C2HF3O2/c1-2-7-19(6-1)13-15-12-18-17-5-8-20(9-10-21(15)17)14-16-4-3-11-22-16;2*3-2(4,5)1(6)7/h3-4,11-12H,1-2,5-10,13-14H2;2*(H,6,7)
InChIKeyWINOCFITILMNCW-UHFFFAOYSA-N
MW544.52 g/mol
LogP3.87
Rot. Bonds4

About 3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827800) has the molecular formula C21H26F6N4O4S and a molecular weight of 544.52 g/mol. Its IUPAC name is 3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155827800
Molecular FormulaC21H26F6N4O4S
Molecular Weight544.52 g/mol
Exact Mass544.16
IUPAC Name3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCc3ncc(CN4CCCC4)n3CC2)c1
InChIInChI=1S/C17H24N4S.2C2HF3O2/c1-2-7-19(6-1)13-15-12-18-17-5-8-20(9-10-21(15)17)14-16-4-3-11-22-16;2*3-2(4,5)1(6)7/h3-4,11-12H,1-2,5-10,13-14H2;2*(H,6,7)
InChIKeyWINOCFITILMNCW-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(Pyrrolidin-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97519400
1-[[8-(Thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrrolidin-2-one
CID 97519453
1-[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 118742495
6-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743179
N-[[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 118743693
8-(Thiophen-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743711
8-[(5-Methylthiophen-2-yl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743720
N-[[5-(thiophen-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 118743783
8-[(5-Methylthiophen-2-yl)methyl]-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118744383
[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 118744804
(3-Methylthiophen-2-yl)-[3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 118744805
1-[[8-(Thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 118744953

Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155827800) is 3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][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(CN2CCc3ncc(CN4CCCC4)n3CC2)c1.
What is the InChIKey of 3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WINOCFITILMNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S.2C2HF3O2/c1-2-7-19(6-1)13-15-12-18-17-5-8-20(9-10-21(15)17)14-16-4-3-11-22-16;2*3-2(4,5)1(6)7/h3-4,11-12H,1-2,5-10,13-14H2;2*(H,6,7).
What are the key properties of 3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 544.52 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).