6-(methoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C15H22F3N3O4 — CID 155848811

IUPAC6-(methoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(C2CCOC2)Cc2nccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O2.C2HF3O2/c1-17-9-11-6-15-4-3-14-13(15)8-16(7-11)12-2-5-18-10-12;3-2(4,5)1(6)7/h3-4,11-12H,2,5-10H2,1H3;(H,6,7)
InChIKeySDZRYJKIZWCEDO-UHFFFAOYSA-N
MW365.35 g/mol
LogP1.38
Rot. Bonds3

About 6-(methoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid

6-(methoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155848811) has the molecular formula C15H22F3N3O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is 6-(methoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(methoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155848811
Molecular FormulaC15H22F3N3O4
Molecular Weight365.35 g/mol
Exact Mass365.16
IUPAC Name6-(methoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(C2CCOC2)Cc2nccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O2.C2HF3O2/c1-17-9-11-6-15-4-3-14-13(15)8-16(7-11)12-2-5-18-10-12;3-2(4,5)1(6)7/h3-4,11-12H,2,5-10H2,1H3;(H,6,7)
InChIKeySDZRYJKIZWCEDO-UHFFFAOYSA-N
XLogP1.38
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(methoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155848811) is 6-(methoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(methoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(methoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is COCC1CN(C2CCOC2)Cc2nccn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(methoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is SDZRYJKIZWCEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2.C2HF3O2/c1-17-9-11-6-15-4-3-14-13(15)8-16(7-11)12-2-5-18-10-12;3-2(4,5)1(6)7/h3-4,11-12H,2,5-10H2,1H3;(H,6,7).
What are the key properties of 6-(methoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
6-(methoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 365.35 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-8-(oxolan-3-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).