3-[5-(4-amino-2,6-dimethylheptan-4-yl)-1,2,4-oxadiazol-3-yl]-7-chloro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

C23H29ClN6O2 — CID 70075659

About 3-[5-(4-amino-2,6-dimethylheptan-4-yl)-1,2,4-oxadiazol-3-yl]-7-chloro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

3-[5-(4-amino-2,6-dimethylheptan-4-yl)-1,2,4-oxadiazol-3-yl]-7-chloro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (PubChem CID 70075659) has the molecular formula C23H29ClN6O2 and a molecular weight of 456.98 g/mol. Its IUPAC name is 3-[5-(4-amino-2,6-dimethylheptan-4-yl)-1,2,4-oxadiazol-3-yl]-7-chloro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 3-[5-(4-amino-2,6-dimethylheptan-4-yl)-1,2,4-oxadiazol-3-yl]-7-chloro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
• PubChem CID: 70075659
• Molecular Formula: C23H29ClN6O2
• Molecular Weight: 456.98 g/mol
• Exact Mass: 456.20
• IUPAC Name: 3-[5-(4-amino-2,6-dimethylheptan-4-yl)-1,2,4-oxadiazol-3-yl]-7-chloro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
• SMILES: CC(C)CC(N)(CC(C)C)c1nc(-c2ncn3c2CN(C)C(=O)c2c(Cl)cccc2-3)no1
• InChI: InChI=1S/C23H29ClN6O2/c1-13(2)9-23(25,10-14(3)4)22-27-20(28-32-22)19-17-11-29(5)21(31)18-15(24)7-6-8-16(18)30(17)12-26-19/h6-8,12-14H,9-11,25H2,1-5H3
• InChIKey: YJVOFJXVSHQHQV-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 103.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.98
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-amino-2,6-dimethylheptan-4-yl)-1,2,4-oxadiazol-3-yl]-7-chloro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?

The IUPAC name of 3-[5-(4-amino-2,6-dimethylheptan-4-yl)-1,2,4-oxadiazol-3-yl]-7-chloro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (CID 70075659) is 3-[5-(4-amino-2,6-dimethylheptan-4-yl)-1,2,4-oxadiazol-3-yl]-7-chloro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.

What is the SMILES notation for 3-[5-(4-amino-2,6-dimethylheptan-4-yl)-1,2,4-oxadiazol-3-yl]-7-chloro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?

The canonical SMILES for 3-[5-(4-amino-2,6-dimethylheptan-4-yl)-1,2,4-oxadiazol-3-yl]-7-chloro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is CC(C)CC(N)(CC(C)C)c1nc(-c2ncn3c2CN(C)C(=O)c2c(Cl)cccc2-3)no1.

What is the InChIKey of 3-[5-(4-amino-2,6-dimethylheptan-4-yl)-1,2,4-oxadiazol-3-yl]-7-chloro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?

The InChIKey is YJVOFJXVSHQHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O2/c1-13(2)9-23(25,10-14(3)4)22-27-20(28-32-22)19-17-11-29(5)21(31)18-15(24)7-6-8-16(18)30(17)12-26-19/h6-8,12-14H,9-11,25H2,1-5H3.

What are the key properties of 3-[5-(4-amino-2,6-dimethylheptan-4-yl)-1,2,4-oxadiazol-3-yl]-7-chloro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?

3-[5-(4-amino-2,6-dimethylheptan-4-yl)-1,2,4-oxadiazol-3-yl]-7-chloro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one has a molecular weight of 456.98 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-amino-2,6-dimethylheptan-4-yl)-1,2,4-oxadiazol-3-yl]-7-chloro-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 70075659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).