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

C17H24F3N3O3 — CID 155846172

IUPAC8-(cyclopropylmethyl)-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESC=CCOCc1ncn2c1CN(CC1CC1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O.C2HF3O2/c1-2-8-19-11-14-15-10-17(9-13-4-5-13)6-3-7-18(15)12-16-14;3-2(4,5)1(6)7/h2,12-13H,1,3-11H2;(H,6,7)
InChIKeyQYVUKXKXYANVCC-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.83
Rot. Bonds6

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

8-(cyclopropylmethyl)-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155846172) has the molecular formula C17H24F3N3O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(cyclopropylmethyl)-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155846172
Molecular FormulaC17H24F3N3O3
Molecular Weight375.39 g/mol
Exact Mass375.18
IUPAC Name8-(cyclopropylmethyl)-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESC=CCOCc1ncn2c1CN(CC1CC1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O.C2HF3O2/c1-2-8-19-11-14-15-10-17(9-13-4-5-13)6-3-7-18(15)12-16-14;3-2(4,5)1(6)7/h2,12-13H,1,3-11H2;(H,6,7)
InChIKeyQYVUKXKXYANVCC-UHFFFAOYSA-N
XLogP2.83
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(cyclopropylmethyl)-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155846172) is 8-(cyclopropylmethyl)-1-(prop-2-enoxymethyl)-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-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(cyclopropylmethyl)-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is C=CCOCc1ncn2c1CN(CC1CC1)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(cyclopropylmethyl)-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is QYVUKXKXYANVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O.C2HF3O2/c1-2-8-19-11-14-15-10-17(9-13-4-5-13)6-3-7-18(15)12-16-14;3-2(4,5)1(6)7/h2,12-13H,1,3-11H2;(H,6,7).
What are the key properties of 8-(cyclopropylmethyl)-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
8-(cyclopropylmethyl)-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 375.39 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethyl)-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).