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

C17H22N4O2 — CID 95724840

IUPAC2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
SMILESCc1nn(CC(=O)N2CCC[C@H](N)CC2)c(=O)c2ccccc12
InChIInChI=1S/C17H22N4O2/c1-12-14-6-2-3-7-15(14)17(23)21(19-12)11-16(22)20-9-4-5-13(18)8-10-20/h2-3,6-7,13H,4-5,8-11,18H2,1H3/t13-/m0/s1
InChIKeyXYGWGFUHDHWBIQ-ZDUSSCGKSA-N
MW314.39 g/mol
LogP1.04
Rot. Bonds2

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

2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one (PubChem CID 95724840) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
PubChem CID95724840
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
SMILESCc1nn(CC(=O)N2CCC[C@H](N)CC2)c(=O)c2ccccc12
InChIInChI=1S/C17H22N4O2/c1-12-14-6-2-3-7-15(14)17(23)21(19-12)11-16(22)20-9-4-5-13(18)8-10-20/h2-3,6-7,13H,4-5,8-11,18H2,1H3/t13-/m0/s1
InChIKeyXYGWGFUHDHWBIQ-ZDUSSCGKSA-N
XLogP1.04
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-phenylphthalazin-1-one
CID 95711456
2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one
CID 110884426
1-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]piperidine-3-carboxamide
CID 51075869
2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one
CID 56817728
4-methyl-2-[2-oxo-2-(4-pyridin-4-yloxypiperidin-1-yl)ethyl]phthalazin-1-one
CID 70743963
2-[2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 86824471
2-[2-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 42193362
4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 39976417
2-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 56704664
2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 70737171
2-[2-[4-(1,3-benzothiazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 16670594
2-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 96512933

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
The IUPAC name of 2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one (CID 95724840) is 2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one.
What is the SMILES notation for 2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
The canonical SMILES for 2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one is Cc1nn(CC(=O)N2CCC[C@H](N)CC2)c(=O)c2ccccc12.
What is the InChIKey of 2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
The InChIKey is XYGWGFUHDHWBIQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12-14-6-2-3-7-15(14)17(23)21(19-12)11-16(22)20-9-4-5-13(18)8-10-20/h2-3,6-7,13H,4-5,8-11,18H2,1H3/t13-/m0/s1.
What are the key properties of 2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one has a molecular weight of 314.39 g/mol, XLogP of 1.04, 2 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-methylphthalazin-1-one is sourced from PubChem (CID 95724840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).