2-[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C18H27F3N4O4 — CID 155855537

IUPAC2-[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCCn2cnc(COCC3CC3)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-18(2)16(21)9-19-6-3-7-20-12-17-14(15(20)8-19)11-22-10-13-4-5-13;3-2(4,5)1(6)7/h12-13H,3-11H2,1-2H3;(H,6,7)
InChIKeyRBEPUNAGPIGSOU-UHFFFAOYSA-N
MW420.43 g/mol
LogP1.74
Rot. Bonds6

About 2-[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155855537) has the molecular formula C18H27F3N4O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155855537
Molecular FormulaC18H27F3N4O4
Molecular Weight420.43 g/mol
Exact Mass420.20
IUPAC Name2-[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CCCn2cnc(COCC3CC3)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-18(2)16(21)9-19-6-3-7-20-12-17-14(15(20)8-19)11-22-10-13-4-5-13;3-2(4,5)1(6)7/h12-13H,3-11H2,1-2H3;(H,6,7)
InChIKeyRBEPUNAGPIGSOU-UHFFFAOYSA-N
XLogP1.74
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155855537) is 2-[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CN1CCCn2cnc(COCC3CC3)c2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is RBEPUNAGPIGSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2.C2HF3O2/c1-18(2)16(21)9-19-6-3-7-20-12-17-14(15(20)8-19)11-22-10-13-4-5-13;3-2(4,5)1(6)7/h12-13H,3-11H2,1-2H3;(H,6,7).
What are the key properties of 2-[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 420.43 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).