tert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

C21H25ClN4O3 — CID 58458742

IUPACtert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(=O)CC2)C1
InChIInChI=1S/C21H25ClN4O3/c1-21(2,3)29-20(28)25-11-14-10-15(22)6-9-17(14)26-18(12-25)23-24-19(26)13-4-7-16(27)8-5-13/h6,9-10,13H,4-5,7-8,11-12H2,1-3H3
InChIKeyOWBYHQZEYHSDFT-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.40
Rot. Bonds1

About tert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate

tert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (PubChem CID 58458742) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is tert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
PubChem CID58458742
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Nametert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(=O)CC2)C1
InChIInChI=1S/C21H25ClN4O3/c1-21(2,3)29-20(28)25-11-14-10-15(22)6-9-17(14)26-18(12-25)23-24-19(26)13-4-7-16(27)8-5-13/h6,9-10,13H,4-5,7-8,11-12H2,1-3H3
InChIKeyOWBYHQZEYHSDFT-UHFFFAOYSA-N
XLogP4.40
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 8-chloro-1-[4-(3,4,5-trimethylpyrazol-1-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 54589000
tert-butyl 8-chloro-1-[4-(1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 54589170
tert-butyl 8-chloro-1-[4-(3-chloro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 53493750
tert-butyl 8-chloro-1-[(1S)-4-(4-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 53476478
tert-butyl 8-chloro-1-(4-pyridin-3-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 46235353
tert-butyl 8-chloro-1-(4-pyrimidin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate;tert-butyl 7-chloro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
CID 88876266
tert-butyl 8-chloro-1-(4-pyrimidin-4-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate;tert-butyl 7-chloro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
CID 88876309
methyl 8-chloro-4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137486930
propan-2-yl 8-chloro-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137485145
8-chloro-1-(4-ethoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid
CID 67372772
[(2S)-butan-2-yl] 8-chloro-1-[1-(1-fluorocyclopropanecarbonyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137485246
[(2S)-butan-2-yl] 8-chloro-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 137485268

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of tert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (CID 58458742) is tert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for tert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(=O)CC2)C1.
What is the InChIKey of tert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The InChIKey is OWBYHQZEYHSDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-21(2,3)29-20(28)25-11-14-10-15(22)6-9-17(14)26-18(12-25)23-24-19(26)13-4-7-16(27)8-5-13/h6,9-10,13H,4-5,7-8,11-12H2,1-3H3.
What are the key properties of tert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
tert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate has a molecular weight of 416.91 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 58458742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).