About 2-[1-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
2-[1-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one (PubChem CID 24803798) has the molecular formula C39H49ClN4O2
and a molecular weight of 641.30 g/mol. Its IUPAC name is 2-[1-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one.
Molecular Properties
| Compound Name | 2-[1-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one |
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| PubChem CID | 24803798 |
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| Molecular Formula | C39H49ClN4O2 |
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| Molecular Weight | 641.30 g/mol |
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| Exact Mass | 640.35 |
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| IUPAC Name | 2-[1-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one |
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| SMILES | O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(CCCc2ccc(OCCCN3CCCCCC3)cc2)CC1 |
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| InChI | InChI=1S/C39H49ClN4O2/c40-33-18-14-32(15-19-33)30-38-36-12-3-4-13-37(36)39(45)44(41-38)34-11-8-26-43(28-22-34)25-7-10-31-16-20-35(21-17-31)46-29-9-27-42-23-5-1-2-6-24-42/h3-4,12-21,34H,1-2,5-11,22-30H2 |
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| InChIKey | REXVRCXDIWIKGL-UHFFFAOYSA-N |
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| XLogP | 7.95 |
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| TPSA | 50.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 641.30 |
| LogP ≤ 5 | 7.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The IUPAC name of 2-[1-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one (CID 24803798) is 2-[1-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-[1-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The canonical SMILES for 2-[1-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one is O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(CCCc2ccc(OCCCN3CCCCCC3)cc2)CC1.
What is the InChIKey of 2-[1-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The InChIKey is REXVRCXDIWIKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49ClN4O2/c40-33-18-14-32(15-19-33)30-38-36-12-3-4-13-37(36)39(45)44(41-38)34-11-8-26-43(28-22-34)25-7-10-31-16-20-35(21-17-31)46-29-9-27-42-23-5-1-2-6-24-42/h3-4,12-21,34H,1-2,5-11,22-30H2.
What are the key properties of 2-[1-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
2-[1-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one has a molecular weight of 641.30 g/mol, XLogP of 7.95, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[4-[3-(azepan-1-yl)propoxy]phenyl]propyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one is sourced from PubChem (CID 24803798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).