7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C22H28F6N4O5 — CID 155836686

IUPAC7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CCc3ncc(CN4CCCCC4)n3CC2)co1
InChIInChI=1S/C18H26N4O.2C2HF3O2/c1-2-6-20(7-3-1)14-17-12-19-18-4-8-21(9-10-22(17)18)13-16-5-11-23-15-16;2*3-2(4,5)1(6)7/h5,11-12,15H,1-4,6-10,13-14H2;2*(H,6,7)
InChIKeyZVZGLZMVWCZNSH-UHFFFAOYSA-N
MW542.48 g/mol
LogP3.79
Rot. Bonds4

About 7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836686) has the molecular formula C22H28F6N4O5 and a molecular weight of 542.48 g/mol. Its IUPAC name is 7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155836686
Molecular FormulaC22H28F6N4O5
Molecular Weight542.48 g/mol
Exact Mass542.20
IUPAC Name7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CCc3ncc(CN4CCCCC4)n3CC2)co1
InChIInChI=1S/C18H26N4O.2C2HF3O2/c1-2-6-20(7-3-1)14-17-12-19-18-4-8-21(9-10-22(17)18)13-16-5-11-23-15-16;2*3-2(4,5)1(6)7/h5,11-12,15H,1-4,6-10,13-14H2;2*(H,6,7)
InChIKeyZVZGLZMVWCZNSH-UHFFFAOYSA-N
XLogP3.79
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.48
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155836686) is 7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CCc3ncc(CN4CCCCC4)n3CC2)co1.
What is the InChIKey of 7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZVZGLZMVWCZNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O.2C2HF3O2/c1-2-6-20(7-3-1)14-17-12-19-18-4-8-21(9-10-22(17)18)13-16-5-11-23-15-16;2*3-2(4,5)1(6)7/h5,11-12,15H,1-4,6-10,13-14H2;2*(H,6,7).
What are the key properties of 7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.48 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).