methyl 3-[(4S)-8-bromo-6-(2-fluorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate

C27H30BrFN6O2S — CID 169080571

About methyl 3-[(4S)-8-bromo-6-(2-fluorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate

methyl 3-[(4S)-8-bromo-6-(2-fluorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate (PubChem CID 169080571) has the molecular formula C27H30BrFN6O2S and a molecular weight of 601.55 g/mol. Its IUPAC name is methyl 3-[(4S)-8-bromo-6-(2-fluorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(4S)-8-bromo-6-(2-fluorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
• PubChem CID: 169080571
• Molecular Formula: C27H30BrFN6O2S
• Molecular Weight: 601.55 g/mol
• Exact Mass: 600.13
• IUPAC Name: methyl 3-[(4S)-8-bromo-6-(2-fluorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
• SMILES: COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Br)ccc2-n2c(SCCN3CCN(C)CC3)nnc21
• InChI: InChI=1S/C27H30BrFN6O2S/c1-33-11-13-34(14-12-33)15-16-38-27-32-31-26-22(8-10-24(36)37-2)30-25(19-5-3-4-6-21(19)29)20-17-18(28)7-9-23(20)35(26)27/h3-7,9,17,22H,8,10-16H2,1-2H3/t22-/m0/s1
• InChIKey: UGJVQILBINYSEF-QFIPXVFZSA-N
• XLogP: 4.35
• TPSA: 75.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.55
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4S)-8-bromo-6-(2-fluorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?

The IUPAC name of methyl 3-[(4S)-8-bromo-6-(2-fluorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate (CID 169080571) is methyl 3-[(4S)-8-bromo-6-(2-fluorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate.

What is the SMILES notation for methyl 3-[(4S)-8-bromo-6-(2-fluorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?

The canonical SMILES for methyl 3-[(4S)-8-bromo-6-(2-fluorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate is COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Br)ccc2-n2c(SCCN3CCN(C)CC3)nnc21.

What is the InChIKey of methyl 3-[(4S)-8-bromo-6-(2-fluorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?

The InChIKey is UGJVQILBINYSEF-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H30BrFN6O2S/c1-33-11-13-34(14-12-33)15-16-38-27-32-31-26-22(8-10-24(36)37-2)30-25(19-5-3-4-6-21(19)29)20-17-18(28)7-9-23(20)35(26)27/h3-7,9,17,22H,8,10-16H2,1-2H3/t22-/m0/s1.

What are the key properties of methyl 3-[(4S)-8-bromo-6-(2-fluorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate?

methyl 3-[(4S)-8-bromo-6-(2-fluorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate has a molecular weight of 601.55 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(4S)-8-bromo-6-(2-fluorophenyl)-1-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate is sourced from PubChem (CID 169080571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).