6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C16H24F3N3O4 — CID 155826614

IUPAC6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ncn2c1CNCC(COCC1CCOCC1)C2
InChIInChI=1S/C14H23N3O2.C2HF3O2/c1-3-18-4-2-12(1)9-19-10-13-5-15-6-14-7-16-11-17(14)8-13;3-2(4,5)1(6)7/h7,11-13,15H,1-6,8-10H2;(H,6,7)
InChIKeyDWKIDAPOOSXPPB-UHFFFAOYSA-N
MW379.38 g/mol
LogP1.68
Rot. Bonds4

About 6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155826614) has the molecular formula C16H24F3N3O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is 6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155826614
Molecular FormulaC16H24F3N3O4
Molecular Weight379.38 g/mol
Exact Mass379.17
IUPAC Name6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ncn2c1CNCC(COCC1CCOCC1)C2
InChIInChI=1S/C14H23N3O2.C2HF3O2/c1-3-18-4-2-12(1)9-19-10-13-5-15-6-14-7-16-11-17(14)8-13;3-2(4,5)1(6)7/h7,11-13,15H,1-6,8-10H2;(H,6,7)
InChIKeyDWKIDAPOOSXPPB-UHFFFAOYSA-N
XLogP1.68
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(morpholin-4-ylmethyl)-N-propan-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118745366
N-[[8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]oxan-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746795
1-(Azetidin-3-ylmethyl)-5-methyl-2-(oxan-4-yl)imidazole;bis(2,2,2-trifluoroacetic acid)
CID 146064748
4-[[7-(Oxan-4-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155831214
6-(Cyclobutylmethoxymethyl)-8-(cyclobutylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155832299
2-cyclopropyl-N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 155848871
8-(Cyclobutylmethyl)-6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155850350
6-(Ethoxymethyl)-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155850426
(6R)-6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine
CID 97477840
(6S)-6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine
CID 97477841
1-[(6S)-6-(oxan-4-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 97485195
1-[(6R)-6-(oxan-4-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 97485196

Frequently Asked Questions

What is the IUPAC name of 6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155826614) is 6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ncn2c1CNCC(COCC1CCOCC1)C2.
What is the InChIKey of 6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is DWKIDAPOOSXPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2.C2HF3O2/c1-3-18-4-2-12(1)9-19-10-13-5-15-6-14-7-16-11-17(14)8-13;3-2(4,5)1(6)7/h7,11-13,15H,1-6,8-10H2;(H,6,7).
What are the key properties of 6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 379.38 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxan-4-ylmethoxymethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).