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

C22H28F3N3O4 — CID 118743394

IUPAC1-(cyclopropylmethoxymethyl)-8-[(4-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCCn3cnc(COCC4CC4)c3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O2.C2HF3O2/c1-24-18-7-5-16(6-8-18)11-22-9-2-10-23-15-21-19(20(23)12-22)14-25-13-17-3-4-17;3-2(4,5)1(6)7/h5-8,15,17H,2-4,9-14H2,1H3;(H,6,7)
InChIKeyLCQRXNNRKAORQS-UHFFFAOYSA-N
MW455.48 g/mol
LogP3.86
Rot. Bonds7

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

1-(cyclopropylmethoxymethyl)-8-[(4-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118743394) has the molecular formula C22H28F3N3O4 and a molecular weight of 455.48 g/mol. Its IUPAC name is 1-(cyclopropylmethoxymethyl)-8-[(4-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(cyclopropylmethoxymethyl)-8-[(4-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118743394
Molecular FormulaC22H28F3N3O4
Molecular Weight455.48 g/mol
Exact Mass455.20
IUPAC Name1-(cyclopropylmethoxymethyl)-8-[(4-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCCn3cnc(COCC4CC4)c3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O2.C2HF3O2/c1-24-18-7-5-16(6-8-18)11-22-9-2-10-23-15-21-19(20(23)12-22)14-25-13-17-3-4-17;3-2(4,5)1(6)7/h5-8,15,17H,2-4,9-14H2,1H3;(H,6,7)
InChIKeyLCQRXNNRKAORQS-UHFFFAOYSA-N
XLogP3.86
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethoxymethyl)-8-[(4-methoxyphenyl)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-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118743394) is 1-(cyclopropylmethoxymethyl)-8-[(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCCn3cnc(COCC4CC4)c3C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethoxymethyl)-8-[(4-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is LCQRXNNRKAORQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.C2HF3O2/c1-24-18-7-5-16(6-8-18)11-22-9-2-10-23-15-21-19(20(23)12-22)14-25-13-17-3-4-17;3-2(4,5)1(6)7/h5-8,15,17H,2-4,9-14H2,1H3;(H,6,7).
What are the key properties of 1-(cyclopropylmethoxymethyl)-8-[(4-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
1-(cyclopropylmethoxymethyl)-8-[(4-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 455.48 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethoxymethyl)-8-[(4-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).