2-[[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

C18H23F3N4O3S — CID 118743406

IUPAC2-[[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCCn3cnc(COCC4CC4)c3C2)n1
InChIInChI=1S/C16H22N4OS.C2HF3O2/c1-5-19(9-16-17-4-7-22-16)8-15-14(18-12-20(15)6-1)11-21-10-13-2-3-13;3-2(4,5)1(6)7/h4,7,12-13H,1-3,5-6,8-11H2;(H,6,7)
InChIKeyQUPFXPIGUCPJRF-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.31
Rot. Bonds6

About 2-[[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

2-[[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 118743406) has the molecular formula C18H23F3N4O3S and a molecular weight of 432.47 g/mol. Its IUPAC name is 2-[[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID118743406
Molecular FormulaC18H23F3N4O3S
Molecular Weight432.47 g/mol
Exact Mass432.14
IUPAC Name2-[[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCCn3cnc(COCC4CC4)c3C2)n1
InChIInChI=1S/C16H22N4OS.C2HF3O2/c1-5-19(9-16-17-4-7-22-16)8-15-14(18-12-20(15)6-1)11-21-10-13-2-3-13;3-2(4,5)1(6)7/h4,7,12-13H,1-3,5-6,8-11H2;(H,6,7)
InChIKeyQUPFXPIGUCPJRF-UHFFFAOYSA-N
XLogP3.31
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 118743406) is 2-[[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1csc(CN2CCCn3cnc(COCC4CC4)c3C2)n1.
What is the InChIKey of 2-[[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is QUPFXPIGUCPJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS.C2HF3O2/c1-5-19(9-16-17-4-7-22-16)8-15-14(18-12-20(15)6-1)11-21-10-13-2-3-13;3-2(4,5)1(6)7/h4,7,12-13H,1-3,5-6,8-11H2;(H,6,7).
What are the key properties of 2-[[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 432.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).