[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-2-piperazin-1-ylpentyl] N-(6-fluoroisoquinolin-3-yl)carbamate

C28H31ClF2N6O4 — CID 87078638

About [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-2-piperazin-1-ylpentyl] N-(6-fluoroisoquinolin-3-yl)carbamate

[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-2-piperazin-1-ylpentyl] N-(6-fluoroisoquinolin-3-yl)carbamate (PubChem CID 87078638) has the molecular formula C28H31ClF2N6O4 and a molecular weight of 589.04 g/mol. Its IUPAC name is [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-2-piperazin-1-ylpentyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-2-piperazin-1-ylpentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
• PubChem CID: 87078638
• Molecular Formula: C28H31ClF2N6O4
• Molecular Weight: 589.04 g/mol
• Exact Mass: 588.21
• IUPAC Name: [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-2-piperazin-1-ylpentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
• SMILES: CN(C(=O)NCc1cccc(F)c1Cl)[C@@](CCC=O)(COC(=O)Nc1cc2cc(F)ccc2cn1)N1CCNCC1
• InChI: InChI=1S/C28H31ClF2N6O4/c1-36(26(39)34-17-20-4-2-5-23(31)25(20)29)28(8-3-13-38,37-11-9-32-10-12-37)18-41-27(40)35-24-15-21-14-22(30)7-6-19(21)16-33-24/h2,4-7,13-16,32H,3,8-12,17-18H2,1H3,(H,34,39)(H,33,35,40)/t28-/m1/s1
• InChIKey: HHOIYLSCCVORKF-MUUNZHRXSA-N
• XLogP: 4.14
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.04
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-2-piperazin-1-ylpentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The IUPAC name of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-2-piperazin-1-ylpentyl] N-(6-fluoroisoquinolin-3-yl)carbamate (CID 87078638) is [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-2-piperazin-1-ylpentyl] N-(6-fluoroisoquinolin-3-yl)carbamate.

What is the SMILES notation for [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-2-piperazin-1-ylpentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The canonical SMILES for [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-2-piperazin-1-ylpentyl] N-(6-fluoroisoquinolin-3-yl)carbamate is CN(C(=O)NCc1cccc(F)c1Cl)[C@@](CCC=O)(COC(=O)Nc1cc2cc(F)ccc2cn1)N1CCNCC1.

What is the InChIKey of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-2-piperazin-1-ylpentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

The InChIKey is HHOIYLSCCVORKF-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H31ClF2N6O4/c1-36(26(39)34-17-20-4-2-5-23(31)25(20)29)28(8-3-13-38,37-11-9-32-10-12-37)18-41-27(40)35-24-15-21-14-22(30)7-6-19(21)16-33-24/h2,4-7,13-16,32H,3,8-12,17-18H2,1H3,(H,34,39)(H,33,35,40)/t28-/m1/s1.

What are the key properties of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-2-piperazin-1-ylpentyl] N-(6-fluoroisoquinolin-3-yl)carbamate?

[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-2-piperazin-1-ylpentyl] N-(6-fluoroisoquinolin-3-yl)carbamate has a molecular weight of 589.04 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-2-piperazin-1-ylpentyl] N-(6-fluoroisoquinolin-3-yl)carbamate is sourced from PubChem (CID 87078638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).