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

C28H36N2O3 — CID 10411395

IUPAC2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)c2c1OC1(CCCC1)C2
InChIInChI=1S/C28H36N2O3/c1-32-24-15-14-21(23-18-28(33-26(23)24)16-8-9-17-28)25-20-12-6-7-13-22(20)27(31)30(29-25)19-10-4-2-3-5-11-19/h6-7,14-15,19-20,22H,2-5,8-13,16-18H2,1H3
InChIKeyKWSQCXSDPNEXCF-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.79
Rot. Bonds3

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

2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 10411395) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID10411395
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)c2c1OC1(CCCC1)C2
InChIInChI=1S/C28H36N2O3/c1-32-24-15-14-21(23-18-28(33-26(23)24)16-8-9-17-28)25-20-12-6-7-13-22(20)27(31)30(29-25)19-10-4-2-3-5-11-19/h6-7,14-15,19-20,22H,2-5,8-13,16-18H2,1H3
InChIKeyKWSQCXSDPNEXCF-UHFFFAOYSA-N
XLogP5.79
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.79
H-Bond Donors ≤ 50
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 2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 10411395) is 2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)c2c1OC1(CCCC1)C2.
What is the InChIKey of 2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is KWSQCXSDPNEXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-32-24-15-14-21(23-18-28(33-26(23)24)16-8-9-17-28)25-20-12-6-7-13-22(20)27(31)30(29-25)19-10-4-2-3-5-11-19/h6-7,14-15,19-20,22H,2-5,8-13,16-18H2,1H3.
What are the key properties of 2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 448.61 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-4-(7-methoxyspiro[3H-1-benzofuran-2,1'-cyclopentane]-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 10411395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).