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

C20H25F4N3O3 — CID 118745381

IUPAC8-[(4-fluorophenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCC(C)OCc1ncn2c1CN(Cc1ccc(F)cc1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24FN3O.C2HF3O2/c1-14(2)23-12-17-18-11-21(8-3-9-22(18)13-20-17)10-15-4-6-16(19)7-5-15;3-2(4,5)1(6)7/h4-7,13-14H,3,8-12H2,1-2H3;(H,6,7)
InChIKeyWYACQADUYQYGBC-UHFFFAOYSA-N
MW431.43 g/mol
LogP3.99
Rot. Bonds5

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

8-[(4-fluorophenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118745381) has the molecular formula C20H25F4N3O3 and a molecular weight of 431.43 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(4-fluorophenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118745381
Molecular FormulaC20H25F4N3O3
Molecular Weight431.43 g/mol
Exact Mass431.18
IUPAC Name8-[(4-fluorophenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCC(C)OCc1ncn2c1CN(Cc1ccc(F)cc1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24FN3O.C2HF3O2/c1-14(2)23-12-17-18-11-21(8-3-9-22(18)13-20-17)10-15-4-6-16(19)7-5-15;3-2(4,5)1(6)7/h4-7,13-14H,3,8-12H2,1-2H3;(H,6,7)
InChIKeyWYACQADUYQYGBC-UHFFFAOYSA-N
XLogP3.99
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[[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
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
6-[(4-fluorophenyl)methyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155841701
8-[(3,4-difluorophenyl)methyl]-1-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 155871319
(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
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
1-methyl-6-[(5-methylthiophen-2-yl)methyl]-3-(propan-2-yloxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 118743685
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
N-[[7-[(4-fluorophenyl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 118745925
3-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-methylpropanoic acid
CID 82323016

Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 8-[(4-fluorophenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(4-fluorophenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(4-fluorophenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is CC(C)OCc1ncn2c1CN(Cc1ccc(F)cc1)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(4-fluorophenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is WYACQADUYQYGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O.C2HF3O2/c1-14(2)23-12-17-18-11-21(8-3-9-22(18)13-20-17)10-15-4-6-16(19)7-5-15;3-2(4,5)1(6)7/h4-7,13-14H,3,8-12H2,1-2H3;(H,6,7).
What are the key properties of 8-[(4-fluorophenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
8-[(4-fluorophenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 431.43 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).