2-[2-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]phthalazin-1-one

C17H21N3O4 — CID 95722112

IUPAC2-[2-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]phthalazin-1-one
SMILESO=C(Cn1ncc2ccccc2c1=O)N1CCC[C@@](O)(CO)CC1
InChIInChI=1S/C17H21N3O4/c21-12-17(24)6-3-8-19(9-7-17)15(22)11-20-16(23)14-5-2-1-4-13(14)10-18-20/h1-2,4-5,10,21,24H,3,6-9,11-12H2/t17-/m0/s1
InChIKeyDSXHDJJICHATDL-KRWDZBQOSA-N
MW331.37 g/mol
LogP0.13
Rot. Bonds3

About 2-[2-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]phthalazin-1-one

2-[2-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]phthalazin-1-one (PubChem CID 95722112) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[2-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[2-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]phthalazin-1-one
PubChem CID95722112
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-[2-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]phthalazin-1-one
SMILESO=C(Cn1ncc2ccccc2c1=O)N1CCC[C@@](O)(CO)CC1
InChIInChI=1S/C17H21N3O4/c21-12-17(24)6-3-8-19(9-7-17)15(22)11-20-16(23)14-5-2-1-4-13(14)10-18-20/h1-2,4-5,10,21,24H,3,6-9,11-12H2/t17-/m0/s1
InChIKeyDSXHDJJICHATDL-KRWDZBQOSA-N
XLogP0.13
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(1-oxophthalazin-2-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168317
2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]phthalazin-1-one
CID 95394967
2-[2-[(4R)-4-ethylazepan-1-yl]-2-oxoethyl]phthalazin-1-one
CID 99481238
2-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]phthalazin-1-one
CID 16674895
2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 35706085
2-phenacylphthalazin-1-one
CID 60774188
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2386911
2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]phthalazin-1-one
CID 11245846
4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)phthalazine-1-carboxylic acid
CID 2363596
2-[2-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 124952695
2-[2-(3-methylspiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-1'-yl)-2-oxoethyl]phthalazin-1-one
CID 154570778
(4S)-1'-[2-(1-oxophthalazin-2-yl)acetyl]spiro[2-oxa-8-azatricyclo[13.4.0.04,8]nonadeca-1(19),15,17-triene-10,4'-piperidine]-9-one
CID 133068529

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]phthalazin-1-one?
The IUPAC name of 2-[2-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]phthalazin-1-one (CID 95722112) is 2-[2-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]phthalazin-1-one?
The canonical SMILES for 2-[2-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]phthalazin-1-one is O=C(Cn1ncc2ccccc2c1=O)N1CCC[C@@](O)(CO)CC1.
What is the InChIKey of 2-[2-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]phthalazin-1-one?
The InChIKey is DSXHDJJICHATDL-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21N3O4/c21-12-17(24)6-3-8-19(9-7-17)15(22)11-20-16(23)14-5-2-1-4-13(14)10-18-20/h1-2,4-5,10,21,24H,3,6-9,11-12H2/t17-/m0/s1.
What are the key properties of 2-[2-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]phthalazin-1-one?
2-[2-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]phthalazin-1-one has a molecular weight of 331.37 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]phthalazin-1-one is sourced from PubChem (CID 95722112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).