8-chloro-5-[(Z)-1-methoxypent-2-en-2-yl]-N-methyl-3-(4-propan-2-yl-1,3-oxazol-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine

C24H28ClN5O2 — CID 145214279

About 8-chloro-5-[(Z)-1-methoxypent-2-en-2-yl]-N-methyl-3-(4-propan-2-yl-1,3-oxazol-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine

8-chloro-5-[(Z)-1-methoxypent-2-en-2-yl]-N-methyl-3-(4-propan-2-yl-1,3-oxazol-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine (PubChem CID 145214279) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is 8-chloro-5-[(Z)-1-methoxypent-2-en-2-yl]-N-methyl-3-(4-propan-2-yl-1,3-oxazol-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine.

Molecular Properties

• Compound Name: 8-chloro-5-[(Z)-1-methoxypent-2-en-2-yl]-N-methyl-3-(4-propan-2-yl-1,3-oxazol-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine
• PubChem CID: 145214279
• Molecular Formula: C24H28ClN5O2
• Molecular Weight: 453.97 g/mol
• Exact Mass: 453.19
• IUPAC Name: 8-chloro-5-[(Z)-1-methoxypent-2-en-2-yl]-N-methyl-3-(4-propan-2-yl-1,3-oxazol-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine
• SMILES: CC/C=C(/COC)N1Cc2c(-c3nc(C(C)C)co3)ncn2-c2ccc(Cl)cc2/C1=N\C
• InChI: InChI=1S/C24H28ClN5O2/c1-6-7-17(12-31-5)29-11-21-22(24-28-19(13-32-24)15(2)3)27-14-30(21)20-9-8-16(25)10-18(20)23(29)26-4/h7-10,13-15H,6,11-12H2,1-5H3/b17-7-,26-23+
• InChIKey: GYHFGCBVTZXKPI-KMYQHHQVSA-N
• XLogP: 5.44
• TPSA: 68.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.97
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-[(Z)-1-methoxypent-2-en-2-yl]-N-methyl-3-(4-propan-2-yl-1,3-oxazol-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine?

The IUPAC name of 8-chloro-5-[(Z)-1-methoxypent-2-en-2-yl]-N-methyl-3-(4-propan-2-yl-1,3-oxazol-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine (CID 145214279) is 8-chloro-5-[(Z)-1-methoxypent-2-en-2-yl]-N-methyl-3-(4-propan-2-yl-1,3-oxazol-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine.

What is the SMILES notation for 8-chloro-5-[(Z)-1-methoxypent-2-en-2-yl]-N-methyl-3-(4-propan-2-yl-1,3-oxazol-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine?

The canonical SMILES for 8-chloro-5-[(Z)-1-methoxypent-2-en-2-yl]-N-methyl-3-(4-propan-2-yl-1,3-oxazol-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine is CC/C=C(/COC)N1Cc2c(-c3nc(C(C)C)co3)ncn2-c2ccc(Cl)cc2/C1=N\C.

What is the InChIKey of 8-chloro-5-[(Z)-1-methoxypent-2-en-2-yl]-N-methyl-3-(4-propan-2-yl-1,3-oxazol-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine?

The InChIKey is GYHFGCBVTZXKPI-KMYQHHQVSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c1-6-7-17(12-31-5)29-11-21-22(24-28-19(13-32-24)15(2)3)27-14-30(21)20-9-8-16(25)10-18(20)23(29)26-4/h7-10,13-15H,6,11-12H2,1-5H3/b17-7-,26-23+.

What are the key properties of 8-chloro-5-[(Z)-1-methoxypent-2-en-2-yl]-N-methyl-3-(4-propan-2-yl-1,3-oxazol-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine?

8-chloro-5-[(Z)-1-methoxypent-2-en-2-yl]-N-methyl-3-(4-propan-2-yl-1,3-oxazol-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine has a molecular weight of 453.97 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-5-[(Z)-1-methoxypent-2-en-2-yl]-N-methyl-3-(4-propan-2-yl-1,3-oxazol-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine is sourced from PubChem (CID 145214279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).