2-[1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one

C40H51ClN4O2 — CID 24803799

About 2-[1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one

2-[1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one (PubChem CID 24803799) has the molecular formula C40H51ClN4O2 and a molecular weight of 655.33 g/mol. Its IUPAC name is 2-[1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one.

Molecular Properties

• Compound Name: 2-[1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
• PubChem CID: 24803799
• Molecular Formula: C40H51ClN4O2
• Molecular Weight: 655.33 g/mol
• Exact Mass: 654.37
• IUPAC Name: 2-[1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
• SMILES: O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(CCCCc2ccc(OCCCN3CCCCCC3)cc2)CC1
• InChI: InChI=1S/C40H51ClN4O2/c41-34-19-15-33(16-20-34)31-39-37-13-3-4-14-38(37)40(46)45(42-39)35-12-9-27-44(29-23-35)26-8-5-11-32-17-21-36(22-18-32)47-30-10-28-43-24-6-1-2-7-25-43/h3-4,13-22,35H,1-2,5-12,23-31H2
• InChIKey: QLOCEFPHCAKSLE-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 50.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.33
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?

The IUPAC name of 2-[1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one (CID 24803799) is 2-[1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one.

What is the SMILES notation for 2-[1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?

The canonical SMILES for 2-[1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one is O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C1CCCN(CCCCc2ccc(OCCCN3CCCCCC3)cc2)CC1.

What is the InChIKey of 2-[1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?

The InChIKey is QLOCEFPHCAKSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51ClN4O2/c41-34-19-15-33(16-20-34)31-39-37-13-3-4-14-38(37)40(46)45(42-39)35-12-9-27-44(29-23-35)26-8-5-11-32-17-21-36(22-18-32)47-30-10-28-43-24-6-1-2-7-25-43/h3-4,13-22,35H,1-2,5-12,23-31H2.

What are the key properties of 2-[1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?

2-[1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one has a molecular weight of 655.33 g/mol, XLogP of 8.34, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one is sourced from PubChem (CID 24803799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).