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

C21H26F6N4O5S — CID 118746179

IUPAC4-[[7-(thiophen-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)cs1
InChIInChI=1S/C17H24N4OS.2C2HF3O2/c1-3-19(12-15-2-10-23-14-15)4-5-21-16(11-18-17(1)21)13-20-6-8-22-9-7-20;2*3-2(4,5)1(6)7/h2,10-11,14H,1,3-9,12-13H2;2*(H,6,7)
InChIKeyFPEQEHRMZHMVBO-UHFFFAOYSA-N
MW560.52 g/mol
LogP3.10
Rot. Bonds4

About 4-[[7-(thiophen-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-(thiophen-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 118746179) has the molecular formula C21H26F6N4O5S and a molecular weight of 560.52 g/mol. Its IUPAC name is 4-[[7-(thiophen-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-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746179
Molecular FormulaC21H26F6N4O5S
Molecular Weight560.52 g/mol
Exact Mass560.15
IUPAC Name4-[[7-(thiophen-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)cs1
InChIInChI=1S/C17H24N4OS.2C2HF3O2/c1-3-19(12-15-2-10-23-14-15)4-5-21-16(11-18-17(1)21)13-20-6-8-22-9-7-20;2*3-2(4,5)1(6)7/h2,10-11,14H,1,3-9,12-13H2;2*(H,6,7)
InChIKeyFPEQEHRMZHMVBO-UHFFFAOYSA-N
XLogP3.10
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.52
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[7-(thiophen-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-(thiophen-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-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 118746179) is 4-[[7-(thiophen-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-(thiophen-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-(thiophen-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)cs1.
What is the InChIKey of 4-[[7-(thiophen-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 FPEQEHRMZHMVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS.2C2HF3O2/c1-3-19(12-15-2-10-23-14-15)4-5-21-16(11-18-17(1)21)13-20-6-8-22-9-7-20;2*3-2(4,5)1(6)7/h2,10-11,14H,1,3-9,12-13H2;2*(H,6,7).
What are the key properties of 4-[[7-(thiophen-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-(thiophen-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 560.52 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(thiophen-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 118746179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).