1-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C19H23F3N4O3S — CID 155834128

IUPAC1-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCN1CC1CN(Cc2cccs2)Cc2nccn2C1
InChIInChI=1S/C17H22N4OS.C2HF3O2/c22-17-4-1-6-21(17)11-14-9-19(12-15-3-2-8-23-15)13-16-18-5-7-20(16)10-14;3-2(4,5)1(6)7/h2-3,5,7-8,14H,1,4,6,9-13H2;(H,6,7)
InChIKeyPXNOCAUFKDLSQC-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.83
Rot. Bonds4

About 1-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155834128) has the molecular formula C19H23F3N4O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is 1-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID155834128
Molecular FormulaC19H23F3N4O3S
Molecular Weight444.48 g/mol
Exact Mass444.14
IUPAC Name1-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCN1CC1CN(Cc2cccs2)Cc2nccn2C1
InChIInChI=1S/C17H22N4OS.C2HF3O2/c22-17-4-1-6-21(17)11-14-9-19(12-15-3-2-8-23-15)13-16-18-5-7-20(16)10-14;3-2(4,5)1(6)7/h2-3,5,7-8,14H,1,4,6,9-13H2;(H,6,7)
InChIKeyPXNOCAUFKDLSQC-UHFFFAOYSA-N
XLogP2.83
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
[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
7-[(1-Methylimidazol-2-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 118745092
N-ethyl-N-[[8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746153
N,N-dimethyl-1-[8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746798
2-[[1-(Difluoromethyl)imidazol-2-yl]methyl-methylamino]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 87013825
[6-(Diethylaminomethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155826021

Frequently Asked Questions

What is the IUPAC name of 1-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 155834128) is 1-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCCN1CC1CN(Cc2cccs2)Cc2nccn2C1.
What is the InChIKey of 1-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is PXNOCAUFKDLSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.C2HF3O2/c22-17-4-1-6-21(17)11-14-9-19(12-15-3-2-8-23-15)13-16-18-5-7-20(16)10-14;3-2(4,5)1(6)7/h2-3,5,7-8,14H,1,4,6,9-13H2;(H,6,7).
What are the key properties of 1-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
1-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 444.48 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).