8-chloro-1-[5-[(dibutylamino)methyl]-1,2,4-oxadiazol-3-yl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride

C23H30Cl2N6O2 — CID 22914596

IUPAC8-chloro-1-[5-[(dibutylamino)methyl]-1,2,4-oxadiazol-3-yl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride
SMILESCCCCN(CCCC)Cc1nc(-c2ncc3n2-c2ccc(Cl)cc2C(=O)N(C)C3)no1.Cl
InChIInChI=1S/C23H29ClN6O2.ClH/c1-4-6-10-29(11-7-5-2)15-20-26-21(27-32-20)22-25-13-17-14-28(3)23(31)18-12-16(24)8-9-19(18)30(17)22;/h8-9,12-13H,4-7,10-11,14-15H2,1-3H3;1H
InChIKeyLKYGZGKDRKODES-UHFFFAOYSA-N
MW493.44 g/mol
LogP4.99
Rot. Bonds9

About 8-chloro-1-[5-[(dibutylamino)methyl]-1,2,4-oxadiazol-3-yl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride

8-chloro-1-[5-[(dibutylamino)methyl]-1,2,4-oxadiazol-3-yl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride (PubChem CID 22914596) has the molecular formula C23H30Cl2N6O2 and a molecular weight of 493.44 g/mol. Its IUPAC name is 8-chloro-1-[5-[(dibutylamino)methyl]-1,2,4-oxadiazol-3-yl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride.

Molecular Properties

Compound Name8-chloro-1-[5-[(dibutylamino)methyl]-1,2,4-oxadiazol-3-yl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride
PubChem CID22914596
Molecular FormulaC23H30Cl2N6O2
Molecular Weight493.44 g/mol
Exact Mass492.18
IUPAC Name8-chloro-1-[5-[(dibutylamino)methyl]-1,2,4-oxadiazol-3-yl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride
SMILESCCCCN(CCCC)Cc1nc(-c2ncc3n2-c2ccc(Cl)cc2C(=O)N(C)C3)no1.Cl
InChIInChI=1S/C23H29ClN6O2.ClH/c1-4-6-10-29(11-7-5-2)15-20-26-21(27-32-20)22-25-13-17-14-28(3)23(31)18-12-16(24)8-9-19(18)30(17)22;/h8-9,12-13H,4-7,10-11,14-15H2,1-3H3;1H
InChIKeyLKYGZGKDRKODES-UHFFFAOYSA-N
XLogP4.99
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[5-[(dibutylamino)methyl]-1,2,4-oxadiazol-3-yl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride?
The IUPAC name of 8-chloro-1-[5-[(dibutylamino)methyl]-1,2,4-oxadiazol-3-yl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride (CID 22914596) is 8-chloro-1-[5-[(dibutylamino)methyl]-1,2,4-oxadiazol-3-yl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride.
What is the SMILES notation for 8-chloro-1-[5-[(dibutylamino)methyl]-1,2,4-oxadiazol-3-yl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride?
The canonical SMILES for 8-chloro-1-[5-[(dibutylamino)methyl]-1,2,4-oxadiazol-3-yl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride is CCCCN(CCCC)Cc1nc(-c2ncc3n2-c2ccc(Cl)cc2C(=O)N(C)C3)no1.Cl.
What is the InChIKey of 8-chloro-1-[5-[(dibutylamino)methyl]-1,2,4-oxadiazol-3-yl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride?
The InChIKey is LKYGZGKDRKODES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O2.ClH/c1-4-6-10-29(11-7-5-2)15-20-26-21(27-32-20)22-25-13-17-14-28(3)23(31)18-12-16(24)8-9-19(18)30(17)22;/h8-9,12-13H,4-7,10-11,14-15H2,1-3H3;1H.
What are the key properties of 8-chloro-1-[5-[(dibutylamino)methyl]-1,2,4-oxadiazol-3-yl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride?
8-chloro-1-[5-[(dibutylamino)methyl]-1,2,4-oxadiazol-3-yl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride has a molecular weight of 493.44 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[5-[(dibutylamino)methyl]-1,2,4-oxadiazol-3-yl]-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;hydrochloride is sourced from PubChem (CID 22914596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).