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

C17H25F3N4O4 — CID 155844337

IUPAC2-[(8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCN1Cc2cncn2CC(COCC(=O)N2CCCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2.C2HF3O2/c1-17-7-13(8-19-12-16-6-14(19)9-17)10-21-11-15(20)18-4-2-3-5-18;3-2(4,5)1(6)7/h6,12-13H,2-5,7-11H2,1H3;(H,6,7)
InChIKeyLBHIRFLRIJWERC-UHFFFAOYSA-N
MW406.41 g/mol
LogP1.22
Rot. Bonds4

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

2-[(8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155844337) has the molecular formula C17H25F3N4O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-[(8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155844337
Molecular FormulaC17H25F3N4O4
Molecular Weight406.41 g/mol
Exact Mass406.18
IUPAC Name2-[(8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCN1Cc2cncn2CC(COCC(=O)N2CCCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2.C2HF3O2/c1-17-7-13(8-19-12-16-6-14(19)9-17)10-21-11-15(20)18-4-2-3-5-18;3-2(4,5)1(6)7/h6,12-13H,2-5,7-11H2,1H3;(H,6,7)
InChIKeyLBHIRFLRIJWERC-UHFFFAOYSA-N
XLogP1.22
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Oxan-4-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 118744893
2-Cyclopropyl-1-[3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118744894
Morpholin-4-yl-[3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 118744896
2-Ethoxy-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118744939
7-(Oxolan-3-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118745772
1-[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
CID 155823505
2-[[7-(cyclobutylmethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155830547
2-Methoxy-1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155831247
8-Cyclobutyl-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155838117
[3-(Diethylaminomethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155839025
2-cyclopropyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 155840418
N-methyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155840482

Frequently Asked Questions

What is the IUPAC name of 2-[(8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155844337) is 2-[(8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is CN1Cc2cncn2CC(COCC(=O)N2CCCC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is LBHIRFLRIJWERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2.C2HF3O2/c1-17-7-13(8-19-12-16-6-14(19)9-17)10-21-11-15(20)18-4-2-3-5-18;3-2(4,5)1(6)7/h6,12-13H,2-5,7-11H2,1H3;(H,6,7).
What are the key properties of 2-[(8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[(8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 406.41 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).