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

C21H25F4N3O3 — CID 118743393

IUPAC1-(cyclopropylmethoxymethyl)-8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESFc1ccc(CN2CCCn3cnc(COCC4CC4)c3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24FN3O.C2HF3O2/c20-17-6-4-15(5-7-17)10-22-8-1-9-23-14-21-18(19(23)11-22)13-24-12-16-2-3-16;3-2(4,5)1(6)7/h4-7,14,16H,1-3,8-13H2;(H,6,7)
InChIKeyIDTHVQHLTKIEIT-UHFFFAOYSA-N
MW443.44 g/mol
LogP3.99
Rot. Bonds6

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

1-(cyclopropylmethoxymethyl)-8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118743393) has the molecular formula C21H25F4N3O3 and a molecular weight of 443.44 g/mol. Its IUPAC name is 1-(cyclopropylmethoxymethyl)-8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(cyclopropylmethoxymethyl)-8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118743393
Molecular FormulaC21H25F4N3O3
Molecular Weight443.44 g/mol
Exact Mass443.18
IUPAC Name1-(cyclopropylmethoxymethyl)-8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESFc1ccc(CN2CCCn3cnc(COCC4CC4)c3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24FN3O.C2HF3O2/c20-17-6-4-15(5-7-17)10-22-8-1-9-23-14-21-18(19(23)11-22)13-24-12-16-2-3-16;3-2(4,5)1(6)7/h4-7,14,16H,1-3,8-13H2;(H,6,7)
InChIKeyIDTHVQHLTKIEIT-UHFFFAOYSA-N
XLogP3.99
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Cyclopropylmethoxymethyl)-8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97381674
8-[(4-Fluorophenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97381702
N-[(3-fluorophenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide
CID 97520018
1-(Cyclopropylmethoxymethyl)-8-[(4-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743394
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
8-[(4-Fluorophenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745381
1-(Cyclopropylmethoxymethyl)-8-(pyridin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746036
[3-Benzyl-2-butyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-4-yl]methyl acetate
CID 57150491
3-(1-ethoxyethenyl)-8-fluoro-5-methyl-6-methylidene-4H-imidazo[1,5-a][1,4]benzodiazepine
CID 144292341
8-[(4-Fluorophenyl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97381652
2-[[8-[(4-Fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol
CID 97381664
2-(4-Fluorophenyl)-1-[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 97413670

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethoxymethyl)-8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(cyclopropylmethoxymethyl)-8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118743393) is 1-(cyclopropylmethoxymethyl)-8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(cyclopropylmethoxymethyl)-8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(cyclopropylmethoxymethyl)-8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is Fc1ccc(CN2CCCn3cnc(COCC4CC4)c3C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethoxymethyl)-8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is IDTHVQHLTKIEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O.C2HF3O2/c20-17-6-4-15(5-7-17)10-22-8-1-9-23-14-21-18(19(23)11-22)13-24-12-16-2-3-16;3-2(4,5)1(6)7/h4-7,14,16H,1-3,8-13H2;(H,6,7).
What are the key properties of 1-(cyclopropylmethoxymethyl)-8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
1-(cyclopropylmethoxymethyl)-8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 443.44 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethoxymethyl)-8-[(4-fluorophenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).