1-[[8-(thiophen-3-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 155839479

IUPAC1-[[8-(thiophen-3-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(Cc2ccsc2)Cc2nccn2C1
InChIInChI=1S/C17H22N4OS.C2HF3O2/c22-17-2-1-5-21(17)11-15-9-19(8-14-3-7-23-13-14)12-16-18-4-6-20(16)10-15;3-2(4,5)1(6)7/h3-4,6-7,13,15H,1-2,5,8-12H2;(H,6,7)
InChIKeyQFPDZVKONVJXES-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.83
Rot. Bonds4

About 1-[[8-(thiophen-3-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-3-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 155839479) has the molecular formula C19H23F3N4O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is 1-[[8-(thiophen-3-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-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID155839479
Molecular FormulaC19H23F3N4O3S
Molecular Weight444.48 g/mol
Exact Mass444.14
IUPAC Name1-[[8-(thiophen-3-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(Cc2ccsc2)Cc2nccn2C1
InChIInChI=1S/C17H22N4OS.C2HF3O2/c22-17-2-1-5-21(17)11-15-9-19(8-14-3-7-23-13-14)12-16-18-4-6-20(16)10-15;3-2(4,5)1(6)7/h3-4,6-7,13,15H,1-2,5,8-12H2;(H,6,7)
InChIKeyQFPDZVKONVJXES-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-3-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

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Related Compounds

N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
CID 118744052
8-(Thiophen-3-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 118745164
2-[[8-(Thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid
CID 118745471
N,N-dimethyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746412
N,N-dimethyl-1-[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 118746951
N-methyl-N-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826740
[3-[[Methyl(propan-2-yl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827156
N-ethyl-N-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155830786
[2-[(1-Methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155832799
1-[[8-[(5-Methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155832877
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
[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155836251

Frequently Asked Questions

What is the IUPAC name of 1-[[8-(thiophen-3-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-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 155839479) is 1-[[8-(thiophen-3-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-3-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-3-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(Cc2ccsc2)Cc2nccn2C1.
What is the InChIKey of 1-[[8-(thiophen-3-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 QFPDZVKONVJXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.C2HF3O2/c22-17-2-1-5-21(17)11-15-9-19(8-14-3-7-23-13-14)12-16-18-4-6-20(16)10-15;3-2(4,5)1(6)7/h3-4,6-7,13,15H,1-2,5,8-12H2;(H,6,7).
What are the key properties of 1-[[8-(thiophen-3-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-3-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-3-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 155839479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).