2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid

C18H24F4N6O3 — CID 118743123

IUPAC2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCOCc1ncn2c1CN(c1ncc(F)cn1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN6O.C2HF3O2/c1-21(2)6-7-24-11-14-15-10-22(4-3-5-23(15)12-20-14)16-18-8-13(17)9-19-16;3-2(4,5)1(6)7/h8-9,12H,3-7,10-11H2,1-2H3;(H,6,7)
InChIKeyCECXIHGEUMGAEW-UHFFFAOYSA-N
MW448.42 g/mol
LogP1.93
Rot. Bonds6

About 2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid

2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 118743123) has the molecular formula C18H24F4N6O3 and a molecular weight of 448.42 g/mol. Its IUPAC name is 2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
PubChem CID118743123
Molecular FormulaC18H24F4N6O3
Molecular Weight448.42 g/mol
Exact Mass448.18
IUPAC Name2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCOCc1ncn2c1CN(c1ncc(F)cn1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN6O.C2HF3O2/c1-21(2)6-7-24-11-14-15-10-22(4-3-5-23(15)12-20-14)16-18-8-13(17)9-19-16;3-2(4,5)1(6)7/h8-9,12H,3-7,10-11H2,1-2H3;(H,6,7)
InChIKeyCECXIHGEUMGAEW-UHFFFAOYSA-N
XLogP1.93
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]-N,N-dimethylethanamine
CID 97520030
2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]-N,N-dimethylacetamide
CID 97520039
3-(Cyclopropylmethoxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118742607
2-[(5-Pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanol;2,2,2-trifluoroacetic acid
CID 118742626
8-[(1-Methylpyrazol-4-yl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743397
1-(Cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97405884
2-[[8-(5-Fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol
CID 97520045
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
N,N-dimethyl-2-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155857156
2-[(8-Pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methoxy]ethanol
CID 97405879
2-[[8-(5-Methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol
CID 97520046

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid (CID 118743123) is 2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid is CN(C)CCOCc1ncn2c1CN(c1ncc(F)cn1)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is CECXIHGEUMGAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN6O.C2HF3O2/c1-21(2)6-7-24-11-14-15-10-22(4-3-5-23(15)12-20-14)16-18-8-13(17)9-19-16;3-2(4,5)1(6)7/h8-9,12H,3-7,10-11H2,1-2H3;(H,6,7).
What are the key properties of 2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid?
2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 448.42 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).