2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyclobutyl-1-oxophthalazin-2-yl)acetamide

C21H25N3O2 — CID 67159842

IUPAC2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyclobutyl-1-oxophthalazin-2-yl)acetamide
SMILESO=C(C[C@H]1C[C@@H]2CC[C@H]1C2)Nn1nc(C2CCC2)c2ccccc2c1=O
InChIInChI=1S/C21H25N3O2/c25-19(12-16-11-13-8-9-15(16)10-13)22-24-21(26)18-7-2-1-6-17(18)20(23-24)14-4-3-5-14/h1-2,6-7,13-16H,3-5,8-12H2,(H,22,25)/t13-,15+,16-/m1/s1
InChIKeyLZHYSYWWNHHMPJ-VNQPRFMTSA-N
MW351.45 g/mol
LogP3.56
Rot. Bonds4

About 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyclobutyl-1-oxophthalazin-2-yl)acetamide

2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyclobutyl-1-oxophthalazin-2-yl)acetamide (PubChem CID 67159842) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyclobutyl-1-oxophthalazin-2-yl)acetamide.

Molecular Properties

Compound Name2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyclobutyl-1-oxophthalazin-2-yl)acetamide
PubChem CID67159842
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyclobutyl-1-oxophthalazin-2-yl)acetamide
SMILESO=C(C[C@H]1C[C@@H]2CC[C@H]1C2)Nn1nc(C2CCC2)c2ccccc2c1=O
InChIInChI=1S/C21H25N3O2/c25-19(12-16-11-13-8-9-15(16)10-13)22-24-21(26)18-7-2-1-6-17(18)20(23-24)14-4-3-5-14/h1-2,6-7,13-16H,3-5,8-12H2,(H,22,25)/t13-,15+,16-/m1/s1
InChIKeyLZHYSYWWNHHMPJ-VNQPRFMTSA-N
XLogP3.56
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide
CID 70976001
N-[4-(benzenesulfonyl)-1-oxophthalazin-2-yl]-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 70976005
N-(4-benzylsulfanyl-1-oxophthalazin-2-yl)-2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 70976065
2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(2-chloro-4-pyridinyl)-1-oxophthalazin-2-yl]acetamide
CID 89154756
2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-[6-(dimethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]acetamide
CID 70975817
N-benzyl-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7732664
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[1-oxo-2-(2-piperidin-1-ylethyl)isoquinolin-5-yl]acetamide
CID 59579355
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N'-[2-(2-oxo-1-pyridinyl)acetyl]acetohydrazide
CID 21174904
2-(2-bicyclo[2.2.1]heptanyl)-N-[2-(3-methylpyrazol-1-yl)ethyl]acetamide
CID 75680041
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 11935708
1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120630002
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 21174603

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyclobutyl-1-oxophthalazin-2-yl)acetamide?
The IUPAC name of 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyclobutyl-1-oxophthalazin-2-yl)acetamide (CID 67159842) is 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyclobutyl-1-oxophthalazin-2-yl)acetamide.
What is the SMILES notation for 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyclobutyl-1-oxophthalazin-2-yl)acetamide?
The canonical SMILES for 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyclobutyl-1-oxophthalazin-2-yl)acetamide is O=C(C[C@H]1C[C@@H]2CC[C@H]1C2)Nn1nc(C2CCC2)c2ccccc2c1=O.
What is the InChIKey of 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyclobutyl-1-oxophthalazin-2-yl)acetamide?
The InChIKey is LZHYSYWWNHHMPJ-VNQPRFMTSA-N. The full InChI is InChI=1S/C21H25N3O2/c25-19(12-16-11-13-8-9-15(16)10-13)22-24-21(26)18-7-2-1-6-17(18)20(23-24)14-4-3-5-14/h1-2,6-7,13-16H,3-5,8-12H2,(H,22,25)/t13-,15+,16-/m1/s1.
What are the key properties of 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyclobutyl-1-oxophthalazin-2-yl)acetamide?
2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyclobutyl-1-oxophthalazin-2-yl)acetamide has a molecular weight of 351.45 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyclobutyl-1-oxophthalazin-2-yl)acetamide is sourced from PubChem (CID 67159842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).