2-[[6-[(3-fluoro-2-pyridinyl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C21H20F7N5O5S — CID 155830456

IUPAC2-[[6-[(3-fluoro-2-pyridinyl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccnc1OCC1CN(Cc2nccs2)Cc2cncn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18FN5OS.2C2HF3O2/c18-15-2-1-3-21-17(15)24-11-13-7-22(10-16-20-4-5-25-16)9-14-6-19-12-23(14)8-13;2*3-2(4,5)1(6)7/h1-6,12-13H,7-11H2;2*(H,6,7)
InChIKeyHWJOMHLZACACKI-UHFFFAOYSA-N
MW587.47 g/mol
LogP3.85
Rot. Bonds5

About 2-[[6-[(3-fluoro-2-pyridinyl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[[6-[(3-fluoro-2-pyridinyl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830456) has the molecular formula C21H20F7N5O5S and a molecular weight of 587.47 g/mol. Its IUPAC name is 2-[[6-[(3-fluoro-2-pyridinyl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[6-[(3-fluoro-2-pyridinyl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155830456
Molecular FormulaC21H20F7N5O5S
Molecular Weight587.47 g/mol
Exact Mass587.11
IUPAC Name2-[[6-[(3-fluoro-2-pyridinyl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccnc1OCC1CN(Cc2nccs2)Cc2cncn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18FN5OS.2C2HF3O2/c18-15-2-1-3-21-17(15)24-11-13-7-22(10-16-20-4-5-25-16)9-14-6-19-12-23(14)8-13;2*3-2(4,5)1(6)7/h1-6,12-13H,7-11H2;2*(H,6,7)
InChIKeyHWJOMHLZACACKI-UHFFFAOYSA-N
XLogP3.85
TPSA130.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.47
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[6-[(3-fluoro-2-pyridinyl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3-fluoro-2-pyridinyl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[6-[(3-fluoro-2-pyridinyl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155830456) is 2-[[6-[(3-fluoro-2-pyridinyl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[6-[(3-fluoro-2-pyridinyl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[6-[(3-fluoro-2-pyridinyl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Fc1cccnc1OCC1CN(Cc2nccs2)Cc2cncn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[6-[(3-fluoro-2-pyridinyl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HWJOMHLZACACKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5OS.2C2HF3O2/c18-15-2-1-3-21-17(15)24-11-13-7-22(10-16-20-4-5-25-16)9-14-6-19-12-23(14)8-13;2*3-2(4,5)1(6)7/h1-6,12-13H,7-11H2;2*(H,6,7).
What are the key properties of 2-[[6-[(3-fluoro-2-pyridinyl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[[6-[(3-fluoro-2-pyridinyl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.47 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3-fluoro-2-pyridinyl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).