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

C24H29ClN6O3 — CID 54588820

IUPACtert-butyl 8-chloro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCc1noc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C(=O)OC(C)(C)C)C4)CC2)n1
InChIInChI=1S/C24H29ClN6O3/c1-14-26-22(34-29-14)16-7-5-15(6-8-16)21-28-27-20-13-30(23(32)33-24(2,3)4)12-17-11-18(25)9-10-19(17)31(20)21/h9-11,15-16H,5-8,12-13H2,1-4H3
InChIKeyXZFJJNWMYUKWOM-UHFFFAOYSA-N
MW484.99 g/mol
LogP5.30
Rot. Bonds2

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

tert-butyl 8-chloro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (PubChem CID 54588820) has the molecular formula C24H29ClN6O3 and a molecular weight of 484.99 g/mol. Its IUPAC name is tert-butyl 8-chloro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-chloro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
PubChem CID54588820
Molecular FormulaC24H29ClN6O3
Molecular Weight484.99 g/mol
Exact Mass484.20
IUPAC Nametert-butyl 8-chloro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
SMILESCc1noc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C(=O)OC(C)(C)C)C4)CC2)n1
InChIInChI=1S/C24H29ClN6O3/c1-14-26-22(34-29-14)16-7-5-15(6-8-16)21-28-27-20-13-30(23(32)33-24(2,3)4)12-17-11-18(25)9-10-19(17)31(20)21/h9-11,15-16H,5-8,12-13H2,1-4H3
InChIKeyXZFJJNWMYUKWOM-UHFFFAOYSA-N
XLogP5.30
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.99
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 8-chloro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-chloro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]-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-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate (CID 54588820) is tert-butyl 8-chloro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]-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-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]-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-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is Cc1noc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(C(=O)OC(C)(C)C)C4)CC2)n1.
What is the InChIKey of tert-butyl 8-chloro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
The InChIKey is XZFJJNWMYUKWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O3/c1-14-26-22(34-29-14)16-7-5-15(6-8-16)21-28-27-20-13-30(23(32)33-24(2,3)4)12-17-11-18(25)9-10-19(17)31(20)21/h9-11,15-16H,5-8,12-13H2,1-4H3.
What are the key properties of tert-butyl 8-chloro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate?
tert-butyl 8-chloro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate has a molecular weight of 484.99 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-chloro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 54588820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).