3,5-dimethyl-4-[[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)

C23H25F6N5O6 — CID 155830446

IUPAC3,5-dimethyl-4-[[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1Cc2cncn2CC(COc2ccccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N5O2.2C2HF3O2/c1-14-18(15(2)26-22-14)11-23-8-16(9-24-13-20-7-17(24)10-23)12-25-19-5-3-4-6-21-19;2*3-2(4,5)1(6)7/h3-7,13,16H,8-12H2,1-2H3;2*(H,6,7)
InChIKeyZZUMLJDVENSNTR-UHFFFAOYSA-N
MW581.47 g/mol
LogP3.86
Rot. Bonds5

About 3,5-dimethyl-4-[[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)

3,5-dimethyl-4-[[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830446) has the molecular formula C23H25F6N5O6 and a molecular weight of 581.47 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3,5-dimethyl-4-[[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155830446
Molecular FormulaC23H25F6N5O6
Molecular Weight581.47 g/mol
Exact Mass581.17
IUPAC Name3,5-dimethyl-4-[[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1Cc2cncn2CC(COc2ccccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N5O2.2C2HF3O2/c1-14-18(15(2)26-22-14)11-23-8-16(9-24-13-20-7-17(24)10-23)12-25-19-5-3-4-6-21-19;2*3-2(4,5)1(6)7/h3-7,13,16H,8-12H2,1-2H3;2*(H,6,7)
InChIKeyZZUMLJDVENSNTR-UHFFFAOYSA-N
XLogP3.86
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3,5-dimethyl-4-[[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3,5-dimethyl-4-[[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) (CID 155830446) is 3,5-dimethyl-4-[[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3,5-dimethyl-4-[[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3,5-dimethyl-4-[[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) is Cc1noc(C)c1CN1Cc2cncn2CC(COc2ccccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3,5-dimethyl-4-[[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZZUMLJDVENSNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2.2C2HF3O2/c1-14-18(15(2)26-22-14)11-23-8-16(9-24-13-20-7-17(24)10-23)12-25-19-5-3-4-6-21-19;2*3-2(4,5)1(6)7/h3-7,13,16H,8-12H2,1-2H3;2*(H,6,7).
What are the key properties of 3,5-dimethyl-4-[[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
3,5-dimethyl-4-[[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 581.47 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).