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

C22H21ClN4O2 — CID 89154756

IUPAC2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(2-chloro-4-pyridinyl)-1-oxophthalazin-2-yl]acetamide
SMILESO=C(C[C@H]1C[C@@H]2CC[C@H]1C2)Nn1nc(-c2ccnc(Cl)c2)c2ccccc2c1=O
InChIInChI=1S/C22H21ClN4O2/c23-19-11-15(7-8-24-19)21-17-3-1-2-4-18(17)22(29)27(26-21)25-20(28)12-16-10-13-5-6-14(16)9-13/h1-4,7-8,11,13-14,16H,5-6,9-10,12H2,(H,25,28)/t13-,14+,16-/m1/s1
InChIKeyJHTVJAIZRKDDGA-IJEWVQPXSA-N
MW408.89 g/mol
LogP4.01
Rot. Bonds4

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

2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(2-chloro-4-pyridinyl)-1-oxophthalazin-2-yl]acetamide (PubChem CID 89154756) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(2-chloro-4-pyridinyl)-1-oxophthalazin-2-yl]acetamide.

Molecular Properties

Compound Name2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(2-chloro-4-pyridinyl)-1-oxophthalazin-2-yl]acetamide
PubChem CID89154756
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(2-chloro-4-pyridinyl)-1-oxophthalazin-2-yl]acetamide
SMILESO=C(C[C@H]1C[C@@H]2CC[C@H]1C2)Nn1nc(-c2ccnc(Cl)c2)c2ccccc2c1=O
InChIInChI=1S/C22H21ClN4O2/c23-19-11-15(7-8-24-19)21-17-3-1-2-4-18(17)22(29)27(26-21)25-20(28)12-16-10-13-5-6-14(16)9-13/h1-4,7-8,11,13-14,16H,5-6,9-10,12H2,(H,25,28)/t13-,14+,16-/m1/s1
InChIKeyJHTVJAIZRKDDGA-IJEWVQPXSA-N
XLogP4.01
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-[6-(dimethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]acetamide
CID 70975817
2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(4-cyclobutyl-1-oxophthalazin-2-yl)acetamide
CID 67159842
2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(1-oxo-4-pyrrolidin-1-ylphthalazin-2-yl)acetamide
CID 70976001
N-(4-benzylsulfanyl-1-oxophthalazin-2-yl)-2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 70976065
N-[4-(benzenesulfonyl)-1-oxophthalazin-2-yl]-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 70976005
N-benzyl-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7732664
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 9165301
2-(2-bicyclo[2.2.1]heptanyl)-N-(1-pyridin-2-ylethyl)acetamide
CID 42905846
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloronaphthalen-1-yl)ethanone
CID 79591378
2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide
CID 70975752
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-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19407074

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(2-chloro-4-pyridinyl)-1-oxophthalazin-2-yl]acetamide?
The IUPAC name of 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(2-chloro-4-pyridinyl)-1-oxophthalazin-2-yl]acetamide (CID 89154756) is 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(2-chloro-4-pyridinyl)-1-oxophthalazin-2-yl]acetamide.
What is the SMILES notation for 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(2-chloro-4-pyridinyl)-1-oxophthalazin-2-yl]acetamide?
The canonical SMILES for 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(2-chloro-4-pyridinyl)-1-oxophthalazin-2-yl]acetamide is O=C(C[C@H]1C[C@@H]2CC[C@H]1C2)Nn1nc(-c2ccnc(Cl)c2)c2ccccc2c1=O.
What is the InChIKey of 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(2-chloro-4-pyridinyl)-1-oxophthalazin-2-yl]acetamide?
The InChIKey is JHTVJAIZRKDDGA-IJEWVQPXSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c23-19-11-15(7-8-24-19)21-17-3-1-2-4-18(17)22(29)27(26-21)25-20(28)12-16-10-13-5-6-14(16)9-13/h1-4,7-8,11,13-14,16H,5-6,9-10,12H2,(H,25,28)/t13-,14+,16-/m1/s1.
What are the key properties of 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(2-chloro-4-pyridinyl)-1-oxophthalazin-2-yl]acetamide?
2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(2-chloro-4-pyridinyl)-1-oxophthalazin-2-yl]acetamide has a molecular weight of 408.89 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-(2-chloro-4-pyridinyl)-1-oxophthalazin-2-yl]acetamide is sourced from PubChem (CID 89154756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).