2-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C20H25F3N6O4 — CID 155853218

IUPAC2-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(COCC1CN(c2ncccn2)Cc2cncn2C1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2.C2HF3O2/c25-17(22-6-1-2-7-22)13-26-12-15-9-23(18-20-4-3-5-21-18)11-16-8-19-14-24(16)10-15;3-2(4,5)1(6)7/h3-5,8,14-15H,1-2,6-7,9-13H2;(H,6,7)
InChIKeyBCDFUQKXGRQEGY-UHFFFAOYSA-N
MW470.45 g/mol
LogP1.58
Rot. Bonds5

About 2-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155853218) has the molecular formula C20H25F3N6O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is 2-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155853218
Molecular FormulaC20H25F3N6O4
Molecular Weight470.45 g/mol
Exact Mass470.19
IUPAC Name2-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(COCC1CN(c2ncccn2)Cc2cncn2C1)N1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O2.C2HF3O2/c25-17(22-6-1-2-7-22)13-26-12-15-9-23(18-20-4-3-5-21-18)11-16-8-19-14-24(16)10-15;3-2(4,5)1(6)7/h3-5,8,14-15H,1-2,6-7,9-13H2;(H,6,7)
InChIKeyBCDFUQKXGRQEGY-UHFFFAOYSA-N
XLogP1.58
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-Methoxy-1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155831247
2-[(8-Methyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155844337
6-(Cyclopropylmethoxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155850763
8-Pyrimidin-2-yl-6-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155866406
N,N-dimethyl-2-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methoxy]acetamide
CID 134076021
2-[[(6S)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97483519
2-[[(6R)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97483522
2-[(8-Pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone
CID 131663013

Frequently Asked Questions

What is the IUPAC name of 2-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 155853218) is 2-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is O=C(COCC1CN(c2ncccn2)Cc2cncn2C1)N1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BCDFUQKXGRQEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2.C2HF3O2/c25-17(22-6-1-2-7-22)13-26-12-15-9-23(18-20-4-3-5-21-18)11-16-8-19-14-24(16)10-15;3-2(4,5)1(6)7/h3-5,8,14-15H,1-2,6-7,9-13H2;(H,6,7).
What are the key properties of 2-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.45 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-6-yl)methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).