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

C17H22F3N3O4 — CID 155823894

IUPAC6-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(Cc2ccoc2)Cc2nccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O2.C2HF3O2/c1-2-19-12-14-8-17(7-13-3-6-20-11-13)10-15-16-4-5-18(15)9-14;3-2(4,5)1(6)7/h3-6,11,14H,2,7-10,12H2,1H3;(H,6,7)
InChIKeyQGNQBPFOKRRZQM-UHFFFAOYSA-N
MW389.37 g/mol
LogP2.78
Rot. Bonds5

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

6-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155823894) has the molecular formula C17H22F3N3O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is 6-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155823894
Molecular FormulaC17H22F3N3O4
Molecular Weight389.37 g/mol
Exact Mass389.16
IUPAC Name6-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(Cc2ccoc2)Cc2nccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O2.C2HF3O2/c1-2-19-12-14-8-17(7-13-3-6-20-11-13)10-15-16-4-5-18(15)9-14;3-2(4,5)1(6)7/h3-6,11,14H,2,7-10,12H2,1H3;(H,6,7)
InChIKeyQGNQBPFOKRRZQM-UHFFFAOYSA-N
XLogP2.78
TPSA80.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(cyclopropylmethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155832789
6-(methoxymethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155829125
7-(cyclopropylmethoxymethyl)-5-(furan-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155828201
N-ethyl-N-[[8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine
CID 133139689
2-[[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155829124
6-(ethoxymethyl)-8-[(3-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 155876668
7-(cyclopropylmethoxymethyl)-5-(furan-3-ylmethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155861331
1-[[8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155831111
5-(furan-3-ylmethyl)-1-methyl-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155828384
(6S)-6-(methoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 97381732
2-[[5-(furan-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]-N,N-dimethylacetamide
CID 131656833
N-cyclopentyl-6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 131646561

Frequently Asked Questions

What is the IUPAC name of 6-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155823894) is 6-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is CCOCC1CN(Cc2ccoc2)Cc2nccn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is QGNQBPFOKRRZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2.C2HF3O2/c1-2-19-12-14-8-17(7-13-3-6-20-11-13)10-15-16-4-5-18(15)9-14;3-2(4,5)1(6)7/h3-6,11,14H,2,7-10,12H2,1H3;(H,6,7).
What are the key properties of 6-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
6-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 389.37 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).