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

C17H22F3N3O3S — CID 155837862

IUPAC1-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCCOCc1ncn2c1CN(Cc1ccsc1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3OS.C2HF3O2/c1-2-19-10-14-15-9-17(8-13-4-7-20-11-13)5-3-6-18(15)12-16-14;3-2(4,5)1(6)7/h4,7,11-12H,2-3,5-6,8-10H2,1H3;(H,6,7)
InChIKeyVGSBSIFJGMGRPX-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.52
Rot. Bonds5

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

1-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155837862) has the molecular formula C17H22F3N3O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is 1-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155837862
Molecular FormulaC17H22F3N3O3S
Molecular Weight405.44 g/mol
Exact Mass405.13
IUPAC Name1-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCCOCc1ncn2c1CN(Cc1ccsc1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3OS.C2HF3O2/c1-2-19-10-14-15-9-17(8-13-4-7-20-11-13)5-3-6-18(15)12-16-14;3-2(4,5)1(6)7/h4,7,11-12H,2-3,5-6,8-10H2,1H3;(H,6,7)
InChIKeyVGSBSIFJGMGRPX-UHFFFAOYSA-N
XLogP3.52
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(8-Thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methanol;2,2,2-trifluoroacetic acid
CID 118743455
2-[[8-(Thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
CID 118744929
1-(Cyclopropylmethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118744951
1-(Propan-2-yloxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745375
4-[[7-(Thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 118746179
8-[(5-Methylthiophen-2-yl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155825376
N,N-dimethyl-2-[[8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]acetamide;2,2,2-trifluoroacetic acid
CID 155825547
1-(Propan-2-yloxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155825570
8-[(5-Methylthiophen-2-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155828696
1-(Cyclopropylmethoxymethyl)-8-[(5-methylthiophen-2-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155830190
1-(Ethoxymethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155837863
3-(cyclopropylmethoxymethyl)-8-methyl-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155838945

Frequently Asked Questions

What is the IUPAC name of 1-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155837862) is 1-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is CCOCc1ncn2c1CN(Cc1ccsc1)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is VGSBSIFJGMGRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS.C2HF3O2/c1-2-19-10-14-15-9-17(8-13-4-7-20-11-13)5-3-6-18(15)12-16-14;3-2(4,5)1(6)7/h4,7,11-12H,2-3,5-6,8-10H2,1H3;(H,6,7).
What are the key properties of 1-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
1-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 405.44 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).