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

C20H25F6N5O6 — CID 118746506

IUPAC4-[[8-(furan-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][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.c1coc(CN2CCCn3c(CN4CCOCC4)nnc3C2)c1
InChIInChI=1S/C16H23N5O2.2C2HF3O2/c1-3-14(23-8-1)11-20-4-2-5-21-15(17-18-16(21)13-20)12-19-6-9-22-10-7-19;2*3-2(4,5)1(6)7/h1,3,8H,2,4-7,9-13H2;2*(H,6,7)
InChIKeyVEALQFOGVCZHTH-UHFFFAOYSA-N
MW545.44 g/mol
LogP2.38
Rot. Bonds4

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

4-[[8-(furan-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746506) has the molecular formula C20H25F6N5O6 and a molecular weight of 545.44 g/mol. Its IUPAC name is 4-[[8-(furan-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[[8-(furan-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746506
Molecular FormulaC20H25F6N5O6
Molecular Weight545.44 g/mol
Exact Mass545.17
IUPAC Name4-[[8-(furan-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][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.c1coc(CN2CCCn3c(CN4CCOCC4)nnc3C2)c1
InChIInChI=1S/C16H23N5O2.2C2HF3O2/c1-3-14(23-8-1)11-20-4-2-5-21-15(17-18-16(21)13-20)12-19-6-9-22-10-7-19;2*3-2(4,5)1(6)7/h1,3,8H,2,4-7,9-13H2;2*(H,6,7)
InChIKeyVEALQFOGVCZHTH-UHFFFAOYSA-N
XLogP2.38
TPSA134.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;2,2,2-trifluoroacetic acid
CID 155857492
8-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745491
7-(furan-2-ylmethyl)-3-(pyrimidin-5-yloxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745226
(4-ethylphenyl)-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155857318
N-tert-butyl-1'-(furan-2-ylmethyl)-7-methylspiro[5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-6,3'-pyrrolidine]-3-carboxamide;2,2,2-trifluoroacetic acid
CID 171694066
(4R,5R)-2-(furan-2-ylmethyl)-4-methyl-10-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155827164
2-(furan-2-ylmethyl)-10-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171696094
5-(furan-2-ylmethyl)-N-propan-2-yl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 155843382
3-[1-(furan-2-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
CID 155836609
8-(pyridin-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97413613
9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 118746910
N-[[7-(furan-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 171672627

Frequently Asked Questions

What is the IUPAC name of 4-[[8-(furan-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[[8-(furan-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 118746506) is 4-[[8-(furan-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[[8-(furan-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[[8-(furan-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][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.c1coc(CN2CCCn3c(CN4CCOCC4)nnc3C2)c1.
What is the InChIKey of 4-[[8-(furan-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VEALQFOGVCZHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2.2C2HF3O2/c1-3-14(23-8-1)11-20-4-2-5-21-15(17-18-16(21)13-20)12-19-6-9-22-10-7-19;2*3-2(4,5)1(6)7/h1,3,8H,2,4-7,9-13H2;2*(H,6,7).
What are the key properties of 4-[[8-(furan-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)?
4-[[8-(furan-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 545.44 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(furan-2-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).