8-(furan-3-ylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C18H24F3N3O4 — CID 118744941

IUPAC8-(furan-3-ylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCC(C)OCc1ncn2c1CN(Cc1ccoc1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2.C2HF3O2/c1-13(2)21-11-15-16-9-18(8-14-4-7-20-10-14)5-3-6-19(16)12-17-15;3-2(4,5)1(6)7/h4,7,10,12-13H,3,5-6,8-9,11H2,1-2H3;(H,6,7)
InChIKeyFETAVLMEETZOBW-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.44
Rot. Bonds5

About 8-(furan-3-ylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

8-(furan-3-ylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118744941) has the molecular formula C18H24F3N3O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is 8-(furan-3-ylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(furan-3-ylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118744941
Molecular FormulaC18H24F3N3O4
Molecular Weight403.40 g/mol
Exact Mass403.17
IUPAC Name8-(furan-3-ylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCC(C)OCc1ncn2c1CN(Cc1ccoc1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2.C2HF3O2/c1-13(2)21-11-15-16-9-18(8-14-4-7-20-10-14)5-3-6-19(16)12-17-15;3-2(4,5)1(6)7/h4,7,10,12-13H,3,5-6,8-9,11H2,1-2H3;(H,6,7)
InChIKeyFETAVLMEETZOBW-UHFFFAOYSA-N
XLogP3.44
TPSA80.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(furan-3-ylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(furan-3-ylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118744941) is 8-(furan-3-ylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(furan-3-ylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(furan-3-ylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is CC(C)OCc1ncn2c1CN(Cc1ccoc1)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(furan-3-ylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is FETAVLMEETZOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2.C2HF3O2/c1-13(2)21-11-15-16-9-18(8-14-4-7-20-10-14)5-3-6-19(16)12-17-15;3-2(4,5)1(6)7/h4,7,10,12-13H,3,5-6,8-9,11H2,1-2H3;(H,6,7).
What are the key properties of 8-(furan-3-ylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
8-(furan-3-ylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 403.40 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-3-ylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).