N-ethyl-N-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)

C21H32F6N4O5 — CID 155844219

IUPACN-ethyl-N-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)CC1CN(C2CCOCC2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N4O.2C2HF3O2/c1-3-19(4-2)11-15-12-20-8-7-18-17(20)14-21(13-15)16-5-9-22-10-6-16;2*3-2(4,5)1(6)7/h7-8,15-16H,3-6,9-14H2,1-2H3;2*(H,6,7)
InChIKeyUOQSRGJMWXCFMF-UHFFFAOYSA-N
MW534.50 g/mol
LogP3.10
Rot. Bonds5

About N-ethyl-N-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)

N-ethyl-N-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155844219) has the molecular formula C21H32F6N4O5 and a molecular weight of 534.50 g/mol. Its IUPAC name is N-ethyl-N-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-ethyl-N-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155844219
Molecular FormulaC21H32F6N4O5
Molecular Weight534.50 g/mol
Exact Mass534.23
IUPAC NameN-ethyl-N-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)CC1CN(C2CCOCC2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N4O.2C2HF3O2/c1-3-19(4-2)11-15-12-20-8-7-18-17(20)14-21(13-15)16-5-9-22-10-6-16;2*3-2(4,5)1(6)7/h7-8,15-16H,3-6,9-14H2,1-2H3;2*(H,6,7)
InChIKeyUOQSRGJMWXCFMF-UHFFFAOYSA-N
XLogP3.10
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-ethyl-N-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(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

8-(Cyclopropylmethyl)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745156
8-(Oxan-4-yl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746263
4-[[8-(Cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 118746953
8-(Cyclopropylmethyl)-6-[(4-methylpiperazin-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
CID 118747222
6-(Methoxymethyl)-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155828531
4-[[8-(Oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155831236
2-Ethoxy-1-[6-[(4-methylpiperazin-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155834319
6-(Cyclopropylmethoxymethyl)-8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155836449
2-[(1-Methylimidazol-2-yl)methyl]-10-(oxan-4-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155836821
6-[(4-methylpiperazin-1-yl)methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155844220
8-(Oxolan-3-ylmethyl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155844906
9-Methyl-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
CID 155847079

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-ethyl-N-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155844219) is N-ethyl-N-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-ethyl-N-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-ethyl-N-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is CCN(CC)CC1CN(C2CCOCC2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-ethyl-N-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UOQSRGJMWXCFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.2C2HF3O2/c1-3-19(4-2)11-15-12-20-8-7-18-17(20)14-21(13-15)16-5-9-22-10-6-16;2*3-2(4,5)1(6)7/h7-8,15-16H,3-6,9-14H2,1-2H3;2*(H,6,7).
What are the key properties of N-ethyl-N-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)?
N-ethyl-N-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 534.50 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155844219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).