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)

C21H31F6N5O6 — CID 155834319

IUPAC2-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)
SMILESCCOCC(=O)N1Cc2nccn2CC(CN2CCN(C)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N5O2.2C2HF3O2/c1-3-24-14-17(23)22-12-15(10-20-8-6-19(2)7-9-20)11-21-5-4-18-16(21)13-22;2*3-2(4,5)1(6)7/h4-5,15H,3,6-14H2,1-2H3;2*(H,6,7)
InChIKeyVSOMKYRLKUKTLB-UHFFFAOYSA-N
MW563.50 g/mol
LogP1.39
Rot. Bonds5

About 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)

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) (PubChem CID 155834319) has the molecular formula C21H31F6N5O6 and a molecular weight of 563.50 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name2-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)
PubChem CID155834319
Molecular FormulaC21H31F6N5O6
Molecular Weight563.50 g/mol
Exact Mass563.22
IUPAC Name2-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)
SMILESCCOCC(=O)N1Cc2nccn2CC(CN2CCN(C)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N5O2.2C2HF3O2/c1-3-24-14-17(23)22-12-15(10-20-8-6-19(2)7-9-20)11-21-5-4-18-16(21)13-22;2*3-2(4,5)1(6)7/h4-5,15H,3,6-14H2,1-2H3;2*(H,6,7)
InChIKeyVSOMKYRLKUKTLB-UHFFFAOYSA-N
XLogP1.39
TPSA128.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.50
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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) with MolForge

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Related Compounds

1-[6-[(Dimethylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-ethoxyethanone
CID 118739501
2-Ethoxy-1-[6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]ethanone
CID 118744940
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
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
1-[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 53605370
Ethyl 2-[4-[2,2-difluoro-2-(1-methylimidazol-2-yl)acetyl]piperazin-1-yl]-2-oxoacetate
CID 154783340
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
N-[2-[6-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-oxoethyl]acetamide;2,2,2-trifluoroacetic acid
CID 155838840
2-Ethoxy-1-[2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155842447
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
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

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CCOCC(=O)N1Cc2nccn2CC(CN2CCN(C)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is VSOMKYRLKUKTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2.2C2HF3O2/c1-3-24-14-17(23)22-12-15(10-20-8-6-19(2)7-9-20)11-21-5-4-18-16(21)13-22;2*3-2(4,5)1(6)7/h4-5,15H,3,6-14H2,1-2H3;2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 563.50 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155834319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).