N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-4-oxo-1-piperazin-1-ylbutoxy]-N-isoquinolin-3-ylformamide

C27H30F2N6O4 — CID 87078455

About N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-4-oxo-1-piperazin-1-ylbutoxy]-N-isoquinolin-3-ylformamide

N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-4-oxo-1-piperazin-1-ylbutoxy]-N-isoquinolin-3-ylformamide (PubChem CID 87078455) has the molecular formula C27H30F2N6O4 and a molecular weight of 540.57 g/mol. Its IUPAC name is N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-4-oxo-1-piperazin-1-ylbutoxy]-N-isoquinolin-3-ylformamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-4-oxo-1-piperazin-1-ylbutoxy]-N-isoquinolin-3-ylformamide
• PubChem CID: 87078455
• Molecular Formula: C27H30F2N6O4
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.23
• IUPAC Name: N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-4-oxo-1-piperazin-1-ylbutoxy]-N-isoquinolin-3-ylformamide
• SMILES: CC(=O)N(NCc1cccc(F)c1F)[C@@H](CC=O)C(ON(C=O)c1cc2ccccc2cn1)N1CCNCC1
• InChI: InChI=1S/C27H30F2N6O4/c1-19(38)35(32-17-22-7-4-8-23(28)26(22)29)24(9-14-36)27(33-12-10-30-11-13-33)39-34(18-37)25-15-20-5-2-3-6-21(20)16-31-25/h2-8,14-16,18,24,27,30,32H,9-13,17H2,1H3/t24-,27?/m0/s1
• InChIKey: SXDFZEFLLHASMI-BXXZMZEQSA-N
• XLogP: 2.15
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-4-oxo-1-piperazin-1-ylbutoxy]-N-isoquinolin-3-ylformamide?

The IUPAC name of N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-4-oxo-1-piperazin-1-ylbutoxy]-N-isoquinolin-3-ylformamide (CID 87078455) is N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-4-oxo-1-piperazin-1-ylbutoxy]-N-isoquinolin-3-ylformamide.

What is the SMILES notation for N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-4-oxo-1-piperazin-1-ylbutoxy]-N-isoquinolin-3-ylformamide?

The canonical SMILES for N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-4-oxo-1-piperazin-1-ylbutoxy]-N-isoquinolin-3-ylformamide is CC(=O)N(NCc1cccc(F)c1F)[C@@H](CC=O)C(ON(C=O)c1cc2ccccc2cn1)N1CCNCC1.

What is the InChIKey of N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-4-oxo-1-piperazin-1-ylbutoxy]-N-isoquinolin-3-ylformamide?

The InChIKey is SXDFZEFLLHASMI-BXXZMZEQSA-N. The full InChI is InChI=1S/C27H30F2N6O4/c1-19(38)35(32-17-22-7-4-8-23(28)26(22)29)24(9-14-36)27(33-12-10-30-11-13-33)39-34(18-37)25-15-20-5-2-3-6-21(20)16-31-25/h2-8,14-16,18,24,27,30,32H,9-13,17H2,1H3/t24-,27?/m0/s1.

What are the key properties of N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-4-oxo-1-piperazin-1-ylbutoxy]-N-isoquinolin-3-ylformamide?

N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-4-oxo-1-piperazin-1-ylbutoxy]-N-isoquinolin-3-ylformamide has a molecular weight of 540.57 g/mol, XLogP of 2.15, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-4-oxo-1-piperazin-1-ylbutoxy]-N-isoquinolin-3-ylformamide is sourced from PubChem (CID 87078455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).