6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C22H21F7N4O5S — CID 155830348

IUPAC6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccnc1OCC1CN(Cc2cccs2)Cc2cncn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19FN4OS.2C2HF3O2/c19-17-4-1-5-21-18(17)24-12-14-8-22(11-16-3-2-6-25-16)10-15-7-20-13-23(15)9-14;2*3-2(4,5)1(6)7/h1-7,13-14H,8-12H2;2*(H,6,7)
InChIKeySKUZKJFDLJEDDE-UHFFFAOYSA-N
MW586.49 g/mol
LogP4.46
Rot. Bonds5

About 6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830348) has the molecular formula C22H21F7N4O5S and a molecular weight of 586.49 g/mol. Its IUPAC name is 6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155830348
Molecular FormulaC22H21F7N4O5S
Molecular Weight586.49 g/mol
Exact Mass586.11
IUPAC Name6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccnc1OCC1CN(Cc2cccs2)Cc2cncn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19FN4OS.2C2HF3O2/c19-17-4-1-5-21-18(17)24-12-14-8-22(11-16-3-2-6-25-16)10-15-7-20-13-23(15)9-14;2*3-2(4,5)1(6)7/h1-7,13-14H,8-12H2;2*(H,6,7)
InChIKeySKUZKJFDLJEDDE-UHFFFAOYSA-N
XLogP4.46
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.49
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155830348) is 6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is Fc1cccnc1OCC1CN(Cc2cccs2)Cc2cncn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SKUZKJFDLJEDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4OS.2C2HF3O2/c19-17-4-1-5-21-18(17)24-12-14-8-22(11-16-3-2-6-25-16)10-15-7-20-13-23(15)9-14;2*3-2(4,5)1(6)7/h1-7,13-14H,8-12H2;2*(H,6,7).
What are the key properties of 6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.49 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluoro-2-pyridinyl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).