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

C16H25F3N4O4 — CID 155823505

IUPAC1-[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
SMILESCOCCC(=O)N1CCc2ncc(CN(C)C)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O2.C2HF3O2/c1-16(2)11-12-10-15-13-4-6-17(7-8-18(12)13)14(19)5-9-20-3;3-2(4,5)1(6)7/h10H,4-9,11H2,1-3H3;(H,6,7)
InChIKeyPYHDSHKBRYOHCD-UHFFFAOYSA-N
MW394.39 g/mol
LogP1.00
Rot. Bonds5

About 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

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 (PubChem CID 155823505) has the molecular formula C16H25F3N4O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID155823505
Molecular FormulaC16H25F3N4O4
Molecular Weight394.39 g/mol
Exact Mass394.18
IUPAC Name1-[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
SMILESCOCCC(=O)N1CCc2ncc(CN(C)C)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O2.C2HF3O2/c1-16(2)11-12-10-15-13-4-6-17(7-8-18(12)13)14(19)5-9-20-3;3-2(4,5)1(6)7/h10H,4-9,11H2,1-3H3;(H,6,7)
InChIKeyPYHDSHKBRYOHCD-UHFFFAOYSA-N
XLogP1.00
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopentyl-3-[(dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118742503
N-cyclopropyl-3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118744887
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
3-(morpholin-4-ylmethyl)-N-propan-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118745366
3-methoxy-1-[2-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 118746136
7-(2-Methoxyethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155826777
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCC(=O)N1CCc2ncc(CN(C)C)n2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is PYHDSHKBRYOHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2.C2HF3O2/c1-16(2)11-12-10-15-13-4-6-17(7-8-18(12)13)14(19)5-9-20-3;3-2(4,5)1(6)7/h10H,4-9,11H2,1-3H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 394.39 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155823505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).