(3,5-difluorophenyl)-[1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid

C21H23F5N4O3 — CID 155854937

IUPAC(3,5-difluorophenyl)-[1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cc(F)cc(F)c1)N1CCCn2cnc(CN3CCCC3)c2C1
InChIInChI=1S/C19H22F2N4O.C2HF3O2/c20-15-8-14(9-16(21)10-15)19(26)24-6-3-7-25-13-22-17(18(25)12-24)11-23-4-1-2-5-23;3-2(4,5)1(6)7/h8-10,13H,1-7,11-12H2;(H,6,7)
InChIKeyAQWWPFAUNRJIKO-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.44
Rot. Bonds3

About (3,5-difluorophenyl)-[1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid

(3,5-difluorophenyl)-[1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155854937) has the molecular formula C21H23F5N4O3 and a molecular weight of 474.43 g/mol. Its IUPAC name is (3,5-difluorophenyl)-[1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3,5-difluorophenyl)-[1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155854937
Molecular FormulaC21H23F5N4O3
Molecular Weight474.43 g/mol
Exact Mass474.17
IUPAC Name(3,5-difluorophenyl)-[1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cc(F)cc(F)c1)N1CCCn2cnc(CN3CCCC3)c2C1
InChIInChI=1S/C19H22F2N4O.C2HF3O2/c20-15-8-14(9-16(21)10-15)19(26)24-6-3-7-25-13-22-17(18(25)12-24)11-23-4-1-2-5-23;3-2(4,5)1(6)7/h8-10,13H,1-7,11-12H2;(H,6,7)
InChIKeyAQWWPFAUNRJIKO-UHFFFAOYSA-N
XLogP3.44
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3,5-difluorophenyl)-[1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;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

Related Compounds

2-phenyl-1-[1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155854351
(4-chlorophenyl)-[3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 155857316
[1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155838889
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
azocan-1-yl-(3,5-difluorophenyl)methanone
CID 86976941
2-[[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
CID 155841443
2-[[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118744954
1-[[8-(pyridin-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155835702
(4-ethylphenyl)-[3-(piperidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155857318
2-[[8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
CID 155847445
5-methyl-3-(piperidin-1-ylmethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;bis(2,2,2-trifluoroacetic acid)
CID 155854730
(3,5-difluorophenyl)-[4-[(2,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23792504

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)-[1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3,5-difluorophenyl)-[1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid (CID 155854937) is (3,5-difluorophenyl)-[1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3,5-difluorophenyl)-[1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3,5-difluorophenyl)-[1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cc(F)cc(F)c1)N1CCCn2cnc(CN3CCCC3)c2C1.
What is the InChIKey of (3,5-difluorophenyl)-[1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is AQWWPFAUNRJIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O.C2HF3O2/c20-15-8-14(9-16(21)10-15)19(26)24-6-3-7-25-13-22-17(18(25)12-24)11-23-4-1-2-5-23;3-2(4,5)1(6)7/h8-10,13H,1-7,11-12H2;(H,6,7).
What are the key properties of (3,5-difluorophenyl)-[1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid?
(3,5-difluorophenyl)-[1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 474.43 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)-[1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).