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

C21H24N2O3 — CID 11035565

IUPAC(4aR,8aS)-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
SMILESCOc1ccc(C2=NNC(=O)[C@H]3CC=CC[C@@H]23)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)/t13-,15+/m1/s1
InChIKeyNMGSQEBMRHQDOG-HIFRSBDPSA-N
MW352.43 g/mol
LogP3.36
Rot. Bonds2

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

(4aR,8aS)-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one (PubChem CID 11035565) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (4aR,8aS)-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name(4aR,8aS)-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
PubChem CID11035565
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(4aR,8aS)-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
SMILESCOc1ccc(C2=NNC(=O)[C@H]3CC=CC[C@@H]23)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)/t13-,15+/m1/s1
InChIKeyNMGSQEBMRHQDOG-HIFRSBDPSA-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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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of (4aR,8aS)-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one (CID 11035565) is (4aR,8aS)-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 (4aR,8aS)-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for (4aR,8aS)-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)[C@H]3CC=CC[C@@H]23)c2c1OC1(CCCC1)C2.
What is the InChIKey of (4aR,8aS)-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
The InChIKey is NMGSQEBMRHQDOG-HIFRSBDPSA-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)/t13-,15+/m1/s1.
What are the key properties of (4aR,8aS)-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one?
(4aR,8aS)-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 (4aR,8aS)-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 11035565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).