4-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)

C21H26F6N4O6 — CID 155851123

IUPAC4-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CCc3ncc(CN4CCOCC4)n3CC2)co1
InChIInChI=1S/C17H24N4O2.2C2HF3O2/c1-3-19(12-15-2-8-23-14-15)4-5-21-16(11-18-17(1)21)13-20-6-9-22-10-7-20;2*3-2(4,5)1(6)7/h2,8,11,14H,1,3-7,9-10,12-13H2;2*(H,6,7)
InChIKeyIWVJASCGGFRMPB-UHFFFAOYSA-N
MW544.45 g/mol
LogP2.63
Rot. Bonds4

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

4-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155851123) has the molecular formula C21H26F6N4O6 and a molecular weight of 544.45 g/mol. Its IUPAC name is 4-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155851123
Molecular FormulaC21H26F6N4O6
Molecular Weight544.45 g/mol
Exact Mass544.18
IUPAC Name4-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CCc3ncc(CN4CCOCC4)n3CC2)co1
InChIInChI=1S/C17H24N4O2.2C2HF3O2/c1-3-19(12-15-2-8-23-14-15)4-5-21-16(11-18-17(1)21)13-20-6-9-22-10-7-20;2*3-2(4,5)1(6)7/h2,8,11,14H,1,3-7,9-10,12-13H2;2*(H,6,7)
InChIKeyIWVJASCGGFRMPB-UHFFFAOYSA-N
XLogP2.63
TPSA121.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.45
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 155851123) is 4-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CCc3ncc(CN4CCOCC4)n3CC2)co1.
What is the InChIKey of 4-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IWVJASCGGFRMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2.2C2HF3O2/c1-3-19(12-15-2-8-23-14-15)4-5-21-16(11-18-17(1)21)13-20-6-9-22-10-7-20;2*3-2(4,5)1(6)7/h2,8,11,14H,1,3-7,9-10,12-13H2;2*(H,6,7).
What are the key properties of 4-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
4-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 544.45 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155851123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).