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

C17H26F3N3O3 — CID 118744924

IUPAC8-(cyclopropylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCC(C)OCc1ncn2c1CN(CC1CC1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O.C2HF3O2/c1-12(2)19-10-14-15-9-17(8-13-4-5-13)6-3-7-18(15)11-16-14;3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3;(H,6,7)
InChIKeyCQTVRJCZJJAPNB-UHFFFAOYSA-N
MW377.41 g/mol
LogP3.06
Rot. Bonds5

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

8-(cyclopropylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118744924) has the molecular formula C17H26F3N3O3 and a molecular weight of 377.41 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(cyclopropylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118744924
Molecular FormulaC17H26F3N3O3
Molecular Weight377.41 g/mol
Exact Mass377.19
IUPAC Name8-(cyclopropylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCC(C)OCc1ncn2c1CN(CC1CC1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H25N3O.C2HF3O2/c1-12(2)19-10-14-15-9-17(8-13-4-5-13)6-3-7-18(15)11-16-14;3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3;(H,6,7)
InChIKeyCQTVRJCZJJAPNB-UHFFFAOYSA-N
XLogP3.06
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118744924) is 8-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is CC(C)OCc1ncn2c1CN(CC1CC1)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(cyclopropylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is CQTVRJCZJJAPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O.C2HF3O2/c1-12(2)19-10-14-15-9-17(8-13-4-5-13)6-3-7-18(15)11-16-14;3-2(4,5)1(6)7/h11-13H,3-10H2,1-2H3;(H,6,7).
What are the key properties of 8-(cyclopropylmethyl)-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
8-(cyclopropylmethyl)-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 377.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethyl)-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 118744924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).