8-(oxolan-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C17H23F3N6O3 — CID 155826652

IUPAC8-(oxolan-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cn2c(n1)CN(CC1CCOC1)CC(Cn1cncn1)C2
InChIInChI=1S/C15H22N6O.C2HF3O2/c1-4-22-10-13(1)5-19-6-14(8-21-12-16-11-18-21)7-20-3-2-17-15(20)9-19;3-2(4,5)1(6)7/h2-3,11-14H,1,4-10H2;(H,6,7)
InChIKeyNABIGJQKXVXFEM-UHFFFAOYSA-N
MW416.40 g/mol
LogP1.28
Rot. Bonds4

About 8-(oxolan-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid

8-(oxolan-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155826652) has the molecular formula C17H23F3N6O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 8-(oxolan-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(oxolan-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155826652
Molecular FormulaC17H23F3N6O3
Molecular Weight416.40 g/mol
Exact Mass416.18
IUPAC Name8-(oxolan-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cn2c(n1)CN(CC1CCOC1)CC(Cn1cncn1)C2
InChIInChI=1S/C15H22N6O.C2HF3O2/c1-4-22-10-13(1)5-19-6-14(8-21-12-16-11-18-21)7-20-3-2-17-15(20)9-19;3-2(4,5)1(6)7/h2-3,11-14H,1,4-10H2;(H,6,7)
InChIKeyNABIGJQKXVXFEM-UHFFFAOYSA-N
XLogP1.28
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-(oxolan-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

8-[(6-methyl-2-pyridinyl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155836661
8-(oxolan-3-ylmethyl)-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131647484
N-methyl-N-[[(6R)-8-[[(3S)-oxolan-3-yl]methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]propan-2-amine
CID 124521561
N-propan-2-yl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 131663731
(3-methylcyclobutyl)-[6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 131681623
8-(oxolan-3-ylmethyl)-6-(pyridin-3-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 134076030
(3-fluoro-4-pyridinyl)-[(6S)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 97389417
1-[[8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155831111
8-pyrimidin-2-yl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155866406
8-[(6-methyl-2-pyridinyl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131649051
2-methyl-4-[[6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole
CID 134073690
cis-(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-amine;2,2,2-trifluoroacetic acid
CID 68830379

Frequently Asked Questions

What is the IUPAC name of 8-(oxolan-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(oxolan-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155826652) is 8-(oxolan-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(oxolan-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(oxolan-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cn2c(n1)CN(CC1CCOC1)CC(Cn1cncn1)C2.
What is the InChIKey of 8-(oxolan-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is NABIGJQKXVXFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O.C2HF3O2/c1-4-22-10-13(1)5-19-6-14(8-21-12-16-11-18-21)7-20-3-2-17-15(20)9-19;3-2(4,5)1(6)7/h2-3,11-14H,1,4-10H2;(H,6,7).
What are the key properties of 8-(oxolan-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
8-(oxolan-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 416.40 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(oxolan-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).