N-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid

C21H25F3N4O6 — CID 155834115

IUPACN-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)NCC1CN(Cc2ccc3c(c2)OCO3)Cc2ccnn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O4.C2HF3O2/c1-25-12-19(24)20-7-15-9-22(11-16-4-5-21-23(16)10-15)8-14-2-3-17-18(6-14)27-13-26-17;3-2(4,5)1(6)7/h2-6,15H,7-13H2,1H3,(H,20,24);(H,6,7)
InChIKeyOVBFVUOMXWQSMC-UHFFFAOYSA-N
MW486.45 g/mol
LogP1.64
Rot. Bonds6

About N-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid

N-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155834115) has the molecular formula C21H25F3N4O6 and a molecular weight of 486.45 g/mol. Its IUPAC name is N-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
PubChem CID155834115
Molecular FormulaC21H25F3N4O6
Molecular Weight486.45 g/mol
Exact Mass486.17
IUPAC NameN-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)NCC1CN(Cc2ccc3c(c2)OCO3)Cc2ccnn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O4.C2HF3O2/c1-25-12-19(24)20-7-15-9-22(11-16-4-5-21-23(16)10-15)8-14-2-3-17-18(6-14)27-13-26-17;3-2(4,5)1(6)7/h2-6,15H,7-13H2,1H3,(H,20,24);(H,6,7)
InChIKeyOVBFVUOMXWQSMC-UHFFFAOYSA-N
XLogP1.64
TPSA115.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[[(7R)-5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide
CID 124789770
N-[[5-[(3,4-difluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide
CID 131656327
N-[[5-[(4-chlorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide
CID 131663081
1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155843696
2-cyclopropyl-N-[[5-(furan-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 155847923
2-[5-(1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155847601
1-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrrolidin-2-one
CID 131660538
7-(cyclopropylmethoxymethyl)-5-[(1-methylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155832312
7-(cyclopropylmethoxymethyl)-5-[(3-fluorophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155828028
5-(1,3-benzodioxol-5-ylmethyl)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 131661299
N-[2-[(7R)-5-(1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]ethyl]-2-methylpropanamide
CID 124821597
7-(cyclopropylmethoxymethyl)-5-(furan-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155828201

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid (CID 155834115) is N-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid is COCC(=O)NCC1CN(Cc2ccc3c(c2)OCO3)Cc2ccnn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is OVBFVUOMXWQSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4.C2HF3O2/c1-25-12-19(24)20-7-15-9-22(11-16-4-5-21-23(16)10-15)8-14-2-3-17-18(6-14)27-13-26-17;3-2(4,5)1(6)7/h2-6,15H,7-13H2,1H3,(H,20,24);(H,6,7).
What are the key properties of N-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid?
N-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 486.45 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzodioxol-5-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).