ethyl 2-[(NZ)-N'-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-N-hydrazinylidenecarbamimidoyl]sulfanyl-2-methylpropanoate

C28H33ClFN7O5S — CID 143456022

About ethyl 2-[(NZ)-N'-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-N-hydrazinylidenecarbamimidoyl]sulfanyl-2-methylpropanoate

ethyl 2-[(NZ)-N'-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-N-hydrazinylidenecarbamimidoyl]sulfanyl-2-methylpropanoate (PubChem CID 143456022) has the molecular formula C28H33ClFN7O5S and a molecular weight of 634.13 g/mol. Its IUPAC name is ethyl 2-[(NZ)-N'-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-N-hydrazinylidenecarbamimidoyl]sulfanyl-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[(NZ)-N'-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-N-hydrazinylidenecarbamimidoyl]sulfanyl-2-methylpropanoate
• PubChem CID: 143456022
• Molecular Formula: C28H33ClFN7O5S
• Molecular Weight: 634.13 g/mol
• Exact Mass: 633.19
• IUPAC Name: ethyl 2-[(NZ)-N'-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-N-hydrazinylidenecarbamimidoyl]sulfanyl-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(C)SC(/N=N\N)=N/CC[C@H]1O[C@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2-n2c(CF)nnc21
• InChI: InChI=1S/C28H33ClFN7O5S/c1-6-41-26(38)28(2,3)43-27(35-36-31)32-13-12-21-25-34-33-22(15-30)37(25)19-11-10-16(29)14-18(19)23(42-21)17-8-7-9-20(39-4)24(17)40-5/h7-11,14,21,23H,6,12-13,15H2,1-5H3,(H2,31,32,35)/t21-,23-/m1/s1
• InChIKey: PONKBDQUMBQOGZ-FYYLOGMGSA-N
• XLogP: 5.72
• TPSA: 147.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.13
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(NZ)-N'-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-N-hydrazinylidenecarbamimidoyl]sulfanyl-2-methylpropanoate?

The IUPAC name of ethyl 2-[(NZ)-N'-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-N-hydrazinylidenecarbamimidoyl]sulfanyl-2-methylpropanoate (CID 143456022) is ethyl 2-[(NZ)-N'-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-N-hydrazinylidenecarbamimidoyl]sulfanyl-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[(NZ)-N'-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-N-hydrazinylidenecarbamimidoyl]sulfanyl-2-methylpropanoate?

The canonical SMILES for ethyl 2-[(NZ)-N'-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-N-hydrazinylidenecarbamimidoyl]sulfanyl-2-methylpropanoate is CCOC(=O)C(C)(C)SC(/N=N\N)=N/CC[C@H]1O[C@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2-n2c(CF)nnc21.

What is the InChIKey of ethyl 2-[(NZ)-N'-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-N-hydrazinylidenecarbamimidoyl]sulfanyl-2-methylpropanoate?

The InChIKey is PONKBDQUMBQOGZ-FYYLOGMGSA-N. The full InChI is InChI=1S/C28H33ClFN7O5S/c1-6-41-26(38)28(2,3)43-27(35-36-31)32-13-12-21-25-34-33-22(15-30)37(25)19-11-10-16(29)14-18(19)23(42-21)17-8-7-9-20(39-4)24(17)40-5/h7-11,14,21,23H,6,12-13,15H2,1-5H3,(H2,31,32,35)/t21-,23-/m1/s1.

What are the key properties of ethyl 2-[(NZ)-N'-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-N-hydrazinylidenecarbamimidoyl]sulfanyl-2-methylpropanoate?

ethyl 2-[(NZ)-N'-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-N-hydrazinylidenecarbamimidoyl]sulfanyl-2-methylpropanoate has a molecular weight of 634.13 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(NZ)-N'-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(fluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-N-hydrazinylidenecarbamimidoyl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 143456022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).