3,5-dimethyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid

C19H23F3N6O3 — CID 118742691

IUPAC3,5-dimethyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CCc2ncc(Cn3cccn3)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O.C2HF3O2/c1-13-16(14(2)24-20-13)12-21-7-4-17-18-10-15(23(17)9-8-21)11-22-6-3-5-19-22;3-2(4,5)1(6)7/h3,5-6,10H,4,7-9,11-12H2,1-2H3;(H,6,7)
InChIKeyBBVNVPLBYHZLAP-UHFFFAOYSA-N
MW440.43 g/mol
LogP2.42
Rot. Bonds4

About 3,5-dimethyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid

3,5-dimethyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 118742691) has the molecular formula C19H23F3N6O3 and a molecular weight of 440.43 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
PubChem CID118742691
Molecular FormulaC19H23F3N6O3
Molecular Weight440.43 g/mol
Exact Mass440.18
IUPAC Name3,5-dimethyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CCc2ncc(Cn3cccn3)n2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O.C2HF3O2/c1-13-16(14(2)24-20-13)12-21-7-4-17-18-10-15(23(17)9-8-21)11-22-6-3-5-19-22;3-2(4,5)1(6)7/h3,5-6,10H,4,7-9,11-12H2,1-2H3;(H,6,7)
InChIKeyBBVNVPLBYHZLAP-UHFFFAOYSA-N
XLogP2.42
TPSA102.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3,5-dimethyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3,5-dimethyl-4-[[3-[(4-methylpiperazin-1-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 171685809
4-[[7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine
CID 134076251
(5-methyl-1,2-oxazol-3-yl)-[3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 155849531
3,5-dimethyl-4-[[(8S)-8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,2-oxazole
CID 97392186
7-(furan-3-ylmethyl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155836686
3,5-dimethyl-4-[(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155855146
N-[[7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155843069
3,5-dimethyl-4-[[2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 171688693
1-[7-(1,3-benzodioxol-5-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155844851
7-(oxolan-3-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155843098
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carboxylic acid
CID 66621937
N-[[7-(furan-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 118743683

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,5-dimethyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 118742691) is 3,5-dimethyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,5-dimethyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,5-dimethyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid is Cc1noc(C)c1CN1CCc2ncc(Cn3cccn3)n2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3,5-dimethyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is BBVNVPLBYHZLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O.C2HF3O2/c1-13-16(14(2)24-20-13)12-21-7-4-17-18-10-15(23(17)9-8-21)11-22-6-3-5-19-22;3-2(4,5)1(6)7/h3,5-6,10H,4,7-9,11-12H2,1-2H3;(H,6,7).
What are the key properties of 3,5-dimethyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid?
3,5-dimethyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 440.43 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).