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]benzodiazepin-5-yl] carbonate

C24H29ClN6O4 — CID 90450604

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]benzodiazepin-5-yl] carbonate
SMILESCc1noc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(OC(=O)OC(C)(C)C)C4)CC2)n1
InChIInChI=1S/C24H29ClN6O4/c1-14-26-22(34-29-14)16-7-5-15(6-8-16)21-28-27-20-13-30(35-23(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
InChIKeyCFMYNMSNEURKRT-UHFFFAOYSA-N
MW500.99 g/mol
LogP5.24
Rot. Bonds3

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]benzodiazepin-5-yl] carbonate

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]benzodiazepin-5-yl] carbonate (PubChem CID 90450604) has the molecular formula C24H29ClN6O4 and a molecular weight of 500.99 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]benzodiazepin-5-yl] carbonate.

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]benzodiazepin-5-yl] carbonate
PubChem CID90450604
Molecular FormulaC24H29ClN6O4
Molecular Weight500.99 g/mol
Exact Mass500.19
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]benzodiazepin-5-yl] carbonate
SMILESCc1noc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(OC(=O)OC(C)(C)C)C4)CC2)n1
InChIInChI=1S/C24H29ClN6O4/c1-14-26-22(34-29-14)16-7-5-15(6-8-16)21-28-27-20-13-30(35-23(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
InChIKeyCFMYNMSNEURKRT-UHFFFAOYSA-N
XLogP5.24
TPSA108.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.99
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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]benzodiazepin-5-yl] carbonate 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]benzodiazepin-5-yl] carbonate?
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]benzodiazepin-5-yl] carbonate (CID 90450604) 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]benzodiazepin-5-yl] carbonate.
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]benzodiazepin-5-yl] carbonate?
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]benzodiazepin-5-yl] carbonate is Cc1noc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(OC(=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]benzodiazepin-5-yl] carbonate?
The InChIKey is CFMYNMSNEURKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O4/c1-14-26-22(34-29-14)16-7-5-15(6-8-16)21-28-27-20-13-30(35-23(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]benzodiazepin-5-yl] carbonate?
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]benzodiazepin-5-yl] carbonate has a molecular weight of 500.99 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 10 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]benzodiazepin-5-yl] carbonate is sourced from PubChem (CID 90450604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).