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 |
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| PubChem CID | 87078455 |
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| Molecular Formula | C27H30F2N6O4 |
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| Molecular Weight | 540.57 g/mol |
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| Exact Mass | 540.23 |
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| IUPAC Name | N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-4-oxo-1-piperazin-1-ylbutoxy]-N-isoquinolin-3-ylformamide |
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| SMILES | CC(=O)N(NCc1cccc(F)c1F)[C@@H](CC=O)C(ON(C=O)c1cc2ccccc2cn1)N1CCNCC1 |
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| 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 |
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| InChIKey | SXDFZEFLLHASMI-BXXZMZEQSA-N |
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| XLogP | 2.15 |
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| TPSA | 107.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| 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'} |
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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).