3-[4-[8-chloro-5-(2,2-difluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]cyclohexyl]-5-methyl-1,2,4-oxadiazole

C21H23ClF2N6O — CID 54588860

IUPAC3-[4-[8-chloro-5-(2,2-difluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]cyclohexyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(CC(F)F)C4)CC2)no1
InChIInChI=1S/C21H23ClF2N6O/c1-12-25-20(28-31-12)13-2-4-14(5-3-13)21-27-26-19-11-29(10-18(23)24)9-15-8-16(22)6-7-17(15)30(19)21/h6-8,13-14,18H,2-5,9-11H2,1H3
InChIKeyWLLBDQRQLVQIDE-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.63
Rot. Bonds4

About 3-[4-[8-chloro-5-(2,2-difluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]cyclohexyl]-5-methyl-1,2,4-oxadiazole

3-[4-[8-chloro-5-(2,2-difluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]cyclohexyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 54588860) has the molecular formula C21H23ClF2N6O and a molecular weight of 448.91 g/mol. Its IUPAC name is 3-[4-[8-chloro-5-(2,2-difluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]cyclohexyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[8-chloro-5-(2,2-difluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]cyclohexyl]-5-methyl-1,2,4-oxadiazole
PubChem CID54588860
Molecular FormulaC21H23ClF2N6O
Molecular Weight448.91 g/mol
Exact Mass448.16
IUPAC Name3-[4-[8-chloro-5-(2,2-difluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]cyclohexyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(CC(F)F)C4)CC2)no1
InChIInChI=1S/C21H23ClF2N6O/c1-12-25-20(28-31-12)13-2-4-14(5-3-13)21-27-26-19-11-29(10-18(23)24)9-15-8-16(22)6-7-17(15)30(19)21/h6-8,13-14,18H,2-5,9-11H2,1H3
InChIKeyWLLBDQRQLVQIDE-UHFFFAOYSA-N
XLogP4.63
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[4-[8-chloro-5-(2,2-difluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]cyclohexyl]-5-methyl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-chloro-5-(2,2-difluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]cyclohexyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[8-chloro-5-(2,2-difluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]cyclohexyl]-5-methyl-1,2,4-oxadiazole (CID 54588860) is 3-[4-[8-chloro-5-(2,2-difluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]cyclohexyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[8-chloro-5-(2,2-difluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]cyclohexyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[8-chloro-5-(2,2-difluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]cyclohexyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(C2CCC(c3nnc4n3-c3ccc(Cl)cc3CN(CC(F)F)C4)CC2)no1.
What is the InChIKey of 3-[4-[8-chloro-5-(2,2-difluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]cyclohexyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is WLLBDQRQLVQIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N6O/c1-12-25-20(28-31-12)13-2-4-14(5-3-13)21-27-26-19-11-29(10-18(23)24)9-15-8-16(22)6-7-17(15)30(19)21/h6-8,13-14,18H,2-5,9-11H2,1H3.
What are the key properties of 3-[4-[8-chloro-5-(2,2-difluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]cyclohexyl]-5-methyl-1,2,4-oxadiazole?
3-[4-[8-chloro-5-(2,2-difluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]cyclohexyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 448.91 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[8-chloro-5-(2,2-difluoroethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]cyclohexyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 54588860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).