2-cycloheptyl-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one

C26H34N2O3 — CID 10432384

IUPAC2-cycloheptyl-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)c2c1OC(C)(C)C2
InChIInChI=1S/C26H34N2O3/c1-26(2)16-21-19(14-15-22(30-3)24(21)31-26)23-18-12-8-9-13-20(18)25(29)28(27-23)17-10-6-4-5-7-11-17/h8-9,14-15,17-18,20H,4-7,10-13,16H2,1-3H3
InChIKeyWPKUFAIEVOBXTL-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.26
Rot. Bonds3

About 2-cycloheptyl-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one

2-cycloheptyl-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 10432384) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-cycloheptyl-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name2-cycloheptyl-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID10432384
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name2-cycloheptyl-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)c2c1OC(C)(C)C2
InChIInChI=1S/C26H34N2O3/c1-26(2)16-21-19(14-15-22(30-3)24(21)31-26)23-18-12-8-9-13-20(18)25(29)28(27-23)17-10-6-4-5-7-11-17/h8-9,14-15,17-18,20H,4-7,10-13,16H2,1-3H3
InChIKeyWPKUFAIEVOBXTL-UHFFFAOYSA-N
XLogP5.26
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.26
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-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 2-cycloheptyl-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 10432384) is 2-cycloheptyl-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 2-cycloheptyl-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 2-cycloheptyl-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)c2c1OC(C)(C)C2.
What is the InChIKey of 2-cycloheptyl-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is WPKUFAIEVOBXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-26(2)16-21-19(14-15-22(30-3)24(21)31-26)23-18-12-8-9-13-20(18)25(29)28(27-23)17-10-6-4-5-7-11-17/h8-9,14-15,17-18,20H,4-7,10-13,16H2,1-3H3.
What are the key properties of 2-cycloheptyl-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
2-cycloheptyl-4-(7-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 422.57 g/mol, XLogP of 5.26, 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-methoxy-2,2-dimethyl-3H-1-benzofuran-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 10432384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).