4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one

C21H24N2O3 — CID 11110952

IUPAC4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
SMILESCOc1ccc(C2=NNC(=O)C3CC=CCC23)c2c1OC1(CCCC1)C2
InChIInChI=1S/C21H24N2O3/c1-25-17-9-8-14(16-12-21(26-19(16)17)10-4-5-11-21)18-13-6-2-3-7-15(13)20(24)23-22-18/h2-3,8-9,13,15H,4-7,10-12H2,1H3,(H,23,24)
InChIKeyNMGSQEBMRHQDOG-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.36
Rot. Bonds2

About 4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one

4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one (PubChem CID 11110952) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
PubChem CID11110952
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
SMILESCOc1ccc(C2=NNC(=O)C3CC=CCC23)c2c1OC1(CCCC1)C2
InChIInChI=1S/C21H24N2O3/c1-25-17-9-8-14(16-12-21(26-19(16)17)10-4-5-11-21)18-13-6-2-3-7-15(13)20(24)23-22-18/h2-3,8-9,13,15H,4-7,10-12H2,1H3,(H,23,24)
InChIKeyNMGSQEBMRHQDOG-UHFFFAOYSA-N
XLogP3.36
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4aS,8aR)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 11044358
4-(3-chloro-4-methoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 11011737
2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-1,5-dihydropyrrolo[2,3-d]pyridazin-4-one
CID 135620487
4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-2-[4-(morpholine-4-carbonyl)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 23511560
2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclohexane]-4-yl)-4-pyridin-3-yl-1,3-thiazole
CID 142801474
2-(2-hydroxyoxaborolan-4-yl)-6-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)pyridine
CID 174152744
(4aR,8aS)-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
CID 10913208
2-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-1-pyridin-4-ylpropan-2-ol
CID 22734335
5-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4,4-dimethyl-2-piperidin-4-ylpyrazol-3-one
CID 66616591
3-[(4R)-2-hydroxyoxaborolan-4-yl]-5-(7-methoxyspiro[3H-1-benzofuran-2,4'-thiane]-4-yl)pyridine
CID 174152806
(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-1-oxaspiro[4.4]nonan-2-one
CID 134962157
7-methoxyspiro[3H-chromene-2,1'-cyclooctane]-4-one
CID 114672429

Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one (CID 11110952) is 4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one is COc1ccc(C2=NNC(=O)C3CC=CCC23)c2c1OC1(CCCC1)C2.
What is the InChIKey of 4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
The InChIKey is NMGSQEBMRHQDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-25-17-9-8-14(16-12-21(26-19(16)17)10-4-5-11-21)18-13-6-2-3-7-15(13)20(24)23-22-18/h2-3,8-9,13,15H,4-7,10-12H2,1H3,(H,23,24).
What are the key properties of 4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one has a molecular weight of 352.43 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 11110952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).