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

C17H22F3N3O4 — CID 155825740

IUPAC1-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCCOCc1ncn2c1CN(Cc1ccoc1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O2.C2HF3O2/c1-2-19-11-14-15-9-17(8-13-4-7-20-10-13)5-3-6-18(15)12-16-14;3-2(4,5)1(6)7/h4,7,10,12H,2-3,5-6,8-9,11H2,1H3;(H,6,7)
InChIKeyKEOVJFPYAKIZAB-UHFFFAOYSA-N
MW389.37 g/mol
LogP3.05
Rot. Bonds5

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

1-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155825740) has the molecular formula C17H22F3N3O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is 1-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155825740
Molecular FormulaC17H22F3N3O4
Molecular Weight389.37 g/mol
Exact Mass389.16
IUPAC Name1-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCCOCc1ncn2c1CN(Cc1ccoc1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O2.C2HF3O2/c1-2-19-11-14-15-9-17(8-13-4-7-20-10-13)5-3-6-18(15)12-16-14;3-2(4,5)1(6)7/h4,7,10,12H,2-3,5-6,8-9,11H2,1H3;(H,6,7)
InChIKeyKEOVJFPYAKIZAB-UHFFFAOYSA-N
XLogP3.05
TPSA80.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155825740) is 1-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is CCOCc1ncn2c1CN(Cc1ccoc1)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is KEOVJFPYAKIZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2.C2HF3O2/c1-2-19-11-14-15-9-17(8-13-4-7-20-10-13)5-3-6-18(15)12-16-14;3-2(4,5)1(6)7/h4,7,10,12H,2-3,5-6,8-9,11H2,1H3;(H,6,7).
What are the key properties of 1-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
1-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 389.37 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethyl)-8-(furan-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).