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

C18H26F3N3O3 — CID 118744101

IUPAC1-(cyclopropylmethoxymethyl)-8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1nc(COCC2CC2)c2n1CCCN(CC1CC1)C2
InChIInChI=1S/C16H25N3O.C2HF3O2/c1-6-18(8-13-2-3-13)9-16-15(17-12-19(16)7-1)11-20-10-14-4-5-14;3-2(4,5)1(6)7/h12-14H,1-11H2;(H,6,7)
InChIKeyKJDFKQQMQPHRFX-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.06
Rot. Bonds6

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

1-(cyclopropylmethoxymethyl)-8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118744101) has the molecular formula C18H26F3N3O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-(cyclopropylmethoxymethyl)-8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(cyclopropylmethoxymethyl)-8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118744101
Molecular FormulaC18H26F3N3O3
Molecular Weight389.42 g/mol
Exact Mass389.19
IUPAC Name1-(cyclopropylmethoxymethyl)-8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1nc(COCC2CC2)c2n1CCCN(CC1CC1)C2
InChIInChI=1S/C16H25N3O.C2HF3O2/c1-6-18(8-13-2-3-13)9-16-15(17-12-19(16)7-1)11-20-10-14-4-5-14;3-2(4,5)1(6)7/h12-14H,1-11H2;(H,6,7)
InChIKeyKJDFKQQMQPHRFX-UHFFFAOYSA-N
XLogP3.06
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethoxymethyl)-8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(cyclopropylmethoxymethyl)-8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118744101) is 1-(cyclopropylmethoxymethyl)-8-(cyclopropylmethyl)-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-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(cyclopropylmethoxymethyl)-8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1nc(COCC2CC2)c2n1CCCN(CC1CC1)C2.
What is the InChIKey of 1-(cyclopropylmethoxymethyl)-8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is KJDFKQQMQPHRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.C2HF3O2/c1-6-18(8-13-2-3-13)9-16-15(17-12-19(16)7-1)11-20-10-14-4-5-14;3-2(4,5)1(6)7/h12-14H,1-11H2;(H,6,7).
What are the key properties of 1-(cyclopropylmethoxymethyl)-8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
1-(cyclopropylmethoxymethyl)-8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 389.42 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethoxymethyl)-8-(cyclopropylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).