2-[1-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride

C25H32Cl2N4O — CID 67548733

IUPAC2-[1-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride
SMILESCl.NCCCCN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
InChIInChI=1S/C25H31ClN4O.ClH/c26-20-11-9-19(10-12-20)18-24-22-7-1-2-8-23(22)25(31)30(28-24)21-6-5-16-29(17-13-21)15-4-3-14-27;/h1-2,7-12,21H,3-6,13-18,27H2;1H
InChIKeyFNEWJSSOSAFKRW-UHFFFAOYSA-N
MW475.46 g/mol
LogP4.83
Rot. Bonds7

About 2-[1-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride

2-[1-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride (PubChem CID 67548733) has the molecular formula C25H32Cl2N4O and a molecular weight of 475.46 g/mol. Its IUPAC name is 2-[1-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride.

Molecular Properties

Compound Name2-[1-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride
PubChem CID67548733
Molecular FormulaC25H32Cl2N4O
Molecular Weight475.46 g/mol
Exact Mass474.20
IUPAC Name2-[1-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride
SMILESCl.NCCCCN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
InChIInChI=1S/C25H31ClN4O.ClH/c26-20-11-9-19(10-12-20)18-24-22-7-1-2-8-23(22)25(31)30(28-24)21-6-5-16-29(17-13-21)15-4-3-14-27;/h1-2,7-12,21H,3-6,13-18,27H2;1H
InChIKeyFNEWJSSOSAFKRW-UHFFFAOYSA-N
XLogP4.83
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride?
The IUPAC name of 2-[1-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride (CID 67548733) is 2-[1-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride.
What is the SMILES notation for 2-[1-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride?
The canonical SMILES for 2-[1-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride is Cl.NCCCCN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1.
What is the InChIKey of 2-[1-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride?
The InChIKey is FNEWJSSOSAFKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O.ClH/c26-20-11-9-19(10-12-20)18-24-22-7-1-2-8-23(22)25(31)30(28-24)21-6-5-16-29(17-13-21)15-4-3-14-27;/h1-2,7-12,21H,3-6,13-18,27H2;1H.
What are the key properties of 2-[1-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride?
2-[1-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride has a molecular weight of 475.46 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-aminobutyl)azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one;hydrochloride is sourced from PubChem (CID 67548733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).