2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one

C22H24N4O2 — CID 95711456

IUPAC2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one
SMILESN[C@H]1CCCN(C(=O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)CC1
InChIInChI=1S/C22H24N4O2/c23-17-9-6-13-25(14-12-17)20(27)15-26-22(28)19-11-5-4-10-18(19)21(24-26)16-7-2-1-3-8-16/h1-5,7-8,10-11,17H,6,9,12-15,23H2/t17-/m0/s1
InChIKeyZNAUIWGMEOJKFR-KRWDZBQOSA-N
MW376.46 g/mol
LogP2.40
Rot. Bonds3

About 2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one

2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one (PubChem CID 95711456) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one.

Molecular Properties

Compound Name2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one
PubChem CID95711456
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one
SMILESN[C@H]1CCCN(C(=O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)CC1
InChIInChI=1S/C22H24N4O2/c23-17-9-6-13-25(14-12-17)20(27)15-26-22(28)19-11-5-4-10-18(19)21(24-26)16-7-2-1-3-8-16/h1-5,7-8,10-11,17H,6,9,12-15,23H2/t17-/m0/s1
InChIKeyZNAUIWGMEOJKFR-KRWDZBQOSA-N
XLogP2.40
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 95724840
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)phthalazin-1-one
CID 2946263
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2386911
4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2363596
2-(1-oxo-4-phenylphthalazin-2-yl)acetate
CID 4052053
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylate
CID 2386910
2-[4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazin-1-yl]acetic acid
CID 102534128
2-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]-4-phenylphthalazin-1-one
CID 70758898
2-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-(4-methylphenyl)phthalazin-1-one
CID 2001510
2-[2-[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one
CID 42499315
2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one
CID 110884426
2-[2-[(4R)-4-ethylazepan-1-yl]-2-oxoethyl]phthalazin-1-one
CID 99481238

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one?
The IUPAC name of 2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one (CID 95711456) is 2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one.
What is the SMILES notation for 2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one?
The canonical SMILES for 2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one is N[C@H]1CCCN(C(=O)Cn2nc(-c3ccccc3)c3ccccc3c2=O)CC1.
What is the InChIKey of 2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one?
The InChIKey is ZNAUIWGMEOJKFR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N4O2/c23-17-9-6-13-25(14-12-17)20(27)15-26-22(28)19-11-5-4-10-18(19)21(24-26)16-7-2-1-3-8-16/h1-5,7-8,10-11,17H,6,9,12-15,23H2/t17-/m0/s1.
What are the key properties of 2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one?
2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one has a molecular weight of 376.46 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one is sourced from PubChem (CID 95711456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).