1-O'-[2-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]ethyl] 1-O-methyl cyclopropane-1,1-dicarboxylate

C25H23BrN4O4 — CID 170176741

About 1-O'-[2-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]ethyl] 1-O-methyl cyclopropane-1,1-dicarboxylate

1-O'-[2-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]ethyl] 1-O-methyl cyclopropane-1,1-dicarboxylate (PubChem CID 170176741) has the molecular formula C25H23BrN4O4 and a molecular weight of 523.39 g/mol. Its IUPAC name is 1-O'-[2-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]ethyl] 1-O-methyl cyclopropane-1,1-dicarboxylate.

Molecular Properties

• Compound Name: 1-O'-[2-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]ethyl] 1-O-methyl cyclopropane-1,1-dicarboxylate
• PubChem CID: 170176741
• Molecular Formula: C25H23BrN4O4
• Molecular Weight: 523.39 g/mol
• Exact Mass: 522.09
• IUPAC Name: 1-O'-[2-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]ethyl] 1-O-methyl cyclopropane-1,1-dicarboxylate
• SMILES: COC(=O)C1(C(=O)OCC[C@@H]2N=C(c3ccccn3)c3cc(Br)ccc3-n3c(C)cnc32)CC1
• InChI: InChI=1S/C25H23BrN4O4/c1-15-14-28-22-19(8-12-34-24(32)25(9-10-25)23(31)33-2)29-21(18-5-3-4-11-27-18)17-13-16(26)6-7-20(17)30(15)22/h3-7,11,13-14,19H,8-10,12H2,1-2H3/t19-/m0/s1
• InChIKey: VUQOUVGPBUKSDZ-IBGZPJMESA-N
• XLogP: 4.12
• TPSA: 95.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.39
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O'-[2-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]ethyl] 1-O-methyl cyclopropane-1,1-dicarboxylate?

The IUPAC name of 1-O'-[2-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]ethyl] 1-O-methyl cyclopropane-1,1-dicarboxylate (CID 170176741) is 1-O'-[2-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]ethyl] 1-O-methyl cyclopropane-1,1-dicarboxylate.

What is the SMILES notation for 1-O'-[2-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]ethyl] 1-O-methyl cyclopropane-1,1-dicarboxylate?

The canonical SMILES for 1-O'-[2-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]ethyl] 1-O-methyl cyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OCC[C@@H]2N=C(c3ccccn3)c3cc(Br)ccc3-n3c(C)cnc32)CC1.

What is the InChIKey of 1-O'-[2-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]ethyl] 1-O-methyl cyclopropane-1,1-dicarboxylate?

The InChIKey is VUQOUVGPBUKSDZ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H23BrN4O4/c1-15-14-28-22-19(8-12-34-24(32)25(9-10-25)23(31)33-2)29-21(18-5-3-4-11-27-18)17-13-16(26)6-7-20(17)30(15)22/h3-7,11,13-14,19H,8-10,12H2,1-2H3/t19-/m0/s1.

What are the key properties of 1-O'-[2-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]ethyl] 1-O-methyl cyclopropane-1,1-dicarboxylate?

1-O'-[2-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]ethyl] 1-O-methyl cyclopropane-1,1-dicarboxylate has a molecular weight of 523.39 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O'-[2-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]ethyl] 1-O-methyl cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 170176741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).