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

C21H28F3N3O4 — CID 118744925

IUPAC8-[(4-methoxyphenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCCn3cnc(COC(C)C)c3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O2.C2HF3O2/c1-15(2)24-13-18-19-12-21(9-4-10-22(19)14-20-18)11-16-5-7-17(23-3)8-6-16;3-2(4,5)1(6)7/h5-8,14-15H,4,9-13H2,1-3H3;(H,6,7)
InChIKeyITTAXDPXYSCCRF-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.86
Rot. Bonds6

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

8-[(4-methoxyphenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118744925) has the molecular formula C21H28F3N3O4 and a molecular weight of 443.47 g/mol. Its IUPAC name is 8-[(4-methoxyphenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(4-methoxyphenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118744925
Molecular FormulaC21H28F3N3O4
Molecular Weight443.47 g/mol
Exact Mass443.20
IUPAC Name8-[(4-methoxyphenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCCn3cnc(COC(C)C)c3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O2.C2HF3O2/c1-15(2)24-13-18-19-12-21(9-4-10-22(19)14-20-18)11-16-5-7-17(23-3)8-6-16;3-2(4,5)1(6)7/h5-8,14-15H,4,9-13H2,1-3H3;(H,6,7)
InChIKeyITTAXDPXYSCCRF-UHFFFAOYSA-N
XLogP3.86
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[(4-methoxyphenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118744925) is 8-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCCn3cnc(COC(C)C)c3C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(4-methoxyphenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is ITTAXDPXYSCCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2.C2HF3O2/c1-15(2)24-13-18-19-12-21(9-4-10-22(19)14-20-18)11-16-5-7-17(23-3)8-6-16;3-2(4,5)1(6)7/h5-8,14-15H,4,9-13H2,1-3H3;(H,6,7).
What are the key properties of 8-[(4-methoxyphenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
8-[(4-methoxyphenyl)methyl]-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 443.47 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methoxyphenyl)methyl]-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 118744925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).