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

C22H27F3N4O3 — CID 155854351

IUPAC2-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
SMILESO=C(Cc1ccccc1)N1CCCn2cnc(CN3CCCC3)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O.C2HF3O2/c25-20(13-17-7-2-1-3-8-17)23-11-6-12-24-16-21-18(19(24)15-23)14-22-9-4-5-10-22;3-2(4,5)1(6)7/h1-3,7-8,16H,4-6,9-15H2;(H,6,7)
InChIKeyRWPYESZUVZPESW-UHFFFAOYSA-N
MW452.48 g/mol
LogP3.09
Rot. Bonds4

About 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

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 (PubChem CID 155854351) has the molecular formula C22H27F3N4O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID155854351
Molecular FormulaC22H27F3N4O3
Molecular Weight452.48 g/mol
Exact Mass452.20
IUPAC Name2-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
SMILESO=C(Cc1ccccc1)N1CCCn2cnc(CN3CCCC3)c2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O.C2HF3O2/c25-20(13-17-7-2-1-3-8-17)23-11-6-12-24-16-21-18(19(24)15-23)14-22-9-4-5-10-22;3-2(4,5)1(6)7/h1-3,7-8,16H,4-6,9-15H2;(H,6,7)
InChIKeyRWPYESZUVZPESW-UHFFFAOYSA-N
XLogP3.09
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
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
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
N-benzyl-3-(piperidin-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155856334
[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
1-[2-(piperidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 155852281
2-[[8-[(4-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
CID 155853518
2,2,2-trifluoro-1-[4-(2-phenylacetyl)piperazin-1-yl]ethanone
CID 108533382
azetidin-1-yl-(5-benzyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 155864440
2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid
CID 62825320
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1ccccc1)N1CCCn2cnc(CN3CCCC3)c2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is RWPYESZUVZPESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O.C2HF3O2/c25-20(13-17-7-2-1-3-8-17)23-11-6-12-24-16-21-18(19(24)15-23)14-22-9-4-5-10-22;3-2(4,5)1(6)7/h1-3,7-8,16H,4-6,9-15H2;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 452.48 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155854351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).