cyclohexen-1-yl-[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid

C23H27F3N4O4 — CID 155831343

IUPACcyclohexen-1-yl-[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cccc(COC2CN(C(=O)C3=CCCCC3)Cc3ccnn3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N4O2.C2HF3O2/c1-16-6-5-9-18(23-16)15-27-20-13-24(12-19-10-11-22-25(19)14-20)21(26)17-7-3-2-4-8-17;3-2(4,5)1(6)7/h5-7,9-11,20H,2-4,8,12-15H2,1H3;(H,6,7)
InChIKeyFRUWJXVRXYAAHI-UHFFFAOYSA-N
MW480.49 g/mol
LogP3.65
Rot. Bonds4

About cyclohexen-1-yl-[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid

cyclohexen-1-yl-[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155831343) has the molecular formula C23H27F3N4O4 and a molecular weight of 480.49 g/mol. Its IUPAC name is cyclohexen-1-yl-[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclohexen-1-yl-[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155831343
Molecular FormulaC23H27F3N4O4
Molecular Weight480.49 g/mol
Exact Mass480.20
IUPAC Namecyclohexen-1-yl-[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cccc(COC2CN(C(=O)C3=CCCCC3)Cc3ccnn3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N4O2.C2HF3O2/c1-16-6-5-9-18(23-16)15-27-20-13-24(12-19-10-11-22-25(19)14-20)21(26)17-7-3-2-4-8-17;3-2(4,5)1(6)7/h5-7,9-11,20H,2-4,8,12-15H2,1H3;(H,6,7)
InChIKeyFRUWJXVRXYAAHI-UHFFFAOYSA-N
XLogP3.65
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cyclohexen-1-yl-[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Methyl 3-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 42171776
Methyl 4-[[3-cyclopropyl-1-[(6-methyloxan-2-yl)methyl]-4-(trifluoromethyl)pyrazole-5-carbonyl]-methylamino]pyridine-2-carboxylate
CID 166528788
5-(Oxolan-3-ylmethyl)-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155823464
2-Cyclopentyloxy-1-[7-(pyridin-2-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155824025
2-Methoxy-1-[7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155827179
N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]-2-pyridin-2-ylacetamide;2,2,2-trifluoroacetic acid
CID 155828706
5-Cyclopentyl-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155831149
5-(2-Ethylsulfonylethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155831787
2-Cyclopentyloxy-1-[7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155833266
5-(Cyclopentylmethyl)-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155833293
5-(Oxolan-3-yl)-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155836437
N,N-dimethyl-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155836656

Frequently Asked Questions

What is the IUPAC name of cyclohexen-1-yl-[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclohexen-1-yl-[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid (CID 155831343) is cyclohexen-1-yl-[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclohexen-1-yl-[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclohexen-1-yl-[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid is Cc1cccc(COC2CN(C(=O)C3=CCCCC3)Cc3ccnn3C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of cyclohexen-1-yl-[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is FRUWJXVRXYAAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2.C2HF3O2/c1-16-6-5-9-18(23-16)15-27-20-13-24(12-19-10-11-22-25(19)14-20)21(26)17-7-3-2-4-8-17;3-2(4,5)1(6)7/h5-7,9-11,20H,2-4,8,12-15H2,1H3;(H,6,7).
What are the key properties of cyclohexen-1-yl-[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid?
cyclohexen-1-yl-[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 480.49 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexen-1-yl-[7-[(6-methyl-2-pyridinyl)methoxy]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).