3-[8-chloro-6-(2-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-5-ethyl-1,2,4-oxadiazole

C21H15Cl2N5O — CID 14590490

IUPAC3-[8-chloro-6-(2-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-5-ethyl-1,2,4-oxadiazole
SMILESCCc1nc(-c2ncn3c2CN=C(c2ccccc2Cl)c2cc(Cl)ccc2-3)no1
InChIInChI=1S/C21H15Cl2N5O/c1-2-18-26-21(27-29-18)20-17-10-24-19(13-5-3-4-6-15(13)23)14-9-12(22)7-8-16(14)28(17)11-25-20/h3-9,11H,2,10H2,1H3
InChIKeyNDNXMEWTSXQBHN-UHFFFAOYSA-N
MW424.29 g/mol
LogP5.14
Rot. Bonds3

About 3-[8-chloro-6-(2-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-5-ethyl-1,2,4-oxadiazole

3-[8-chloro-6-(2-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-5-ethyl-1,2,4-oxadiazole (PubChem CID 14590490) has the molecular formula C21H15Cl2N5O and a molecular weight of 424.29 g/mol. Its IUPAC name is 3-[8-chloro-6-(2-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-5-ethyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[8-chloro-6-(2-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-5-ethyl-1,2,4-oxadiazole
PubChem CID14590490
Molecular FormulaC21H15Cl2N5O
Molecular Weight424.29 g/mol
Exact Mass423.07
IUPAC Name3-[8-chloro-6-(2-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-5-ethyl-1,2,4-oxadiazole
SMILESCCc1nc(-c2ncn3c2CN=C(c2ccccc2Cl)c2cc(Cl)ccc2-3)no1
InChIInChI=1S/C21H15Cl2N5O/c1-2-18-26-21(27-29-18)20-17-10-24-19(13-5-3-4-6-15(13)23)14-9-12(22)7-8-16(14)28(17)11-25-20/h3-9,11H,2,10H2,1H3
InChIKeyNDNXMEWTSXQBHN-UHFFFAOYSA-N
XLogP5.14
TPSA69.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.29
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[8-chloro-6-(2-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-5-ethyl-1,2,4-oxadiazole?
The IUPAC name of 3-[8-chloro-6-(2-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-5-ethyl-1,2,4-oxadiazole (CID 14590490) is 3-[8-chloro-6-(2-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-5-ethyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[8-chloro-6-(2-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-5-ethyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[8-chloro-6-(2-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-5-ethyl-1,2,4-oxadiazole is CCc1nc(-c2ncn3c2CN=C(c2ccccc2Cl)c2cc(Cl)ccc2-3)no1.
What is the InChIKey of 3-[8-chloro-6-(2-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-5-ethyl-1,2,4-oxadiazole?
The InChIKey is NDNXMEWTSXQBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5O/c1-2-18-26-21(27-29-18)20-17-10-24-19(13-5-3-4-6-15(13)23)14-9-12(22)7-8-16(14)28(17)11-25-20/h3-9,11H,2,10H2,1H3.
What are the key properties of 3-[8-chloro-6-(2-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-5-ethyl-1,2,4-oxadiazole?
3-[8-chloro-6-(2-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-5-ethyl-1,2,4-oxadiazole has a molecular weight of 424.29 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-chloro-6-(2-chlorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-5-ethyl-1,2,4-oxadiazole is sourced from PubChem (CID 14590490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).