4-(3-aminoazepan-1-yl)-2-cyclohexylphthalazin-1-one

C20H28N4O — CID 155345991

IUPAC4-(3-aminoazepan-1-yl)-2-cyclohexylphthalazin-1-one
SMILESNC1CCCCN(c2nn(C3CCCCC3)c(=O)c3ccccc23)C1
InChIInChI=1S/C20H28N4O/c21-15-8-6-7-13-23(14-15)19-17-11-4-5-12-18(17)20(25)24(22-19)16-9-2-1-3-10-16/h4-5,11-12,15-16H,1-3,6-10,13-14,21H2
InChIKeyKJBJAIQWNLHXHY-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.22
Rot. Bonds2

About 4-(3-aminoazepan-1-yl)-2-cyclohexylphthalazin-1-one

4-(3-aminoazepan-1-yl)-2-cyclohexylphthalazin-1-one (PubChem CID 155345991) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 4-(3-aminoazepan-1-yl)-2-cyclohexylphthalazin-1-one.

Molecular Properties

Compound Name4-(3-aminoazepan-1-yl)-2-cyclohexylphthalazin-1-one
PubChem CID155345991
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name4-(3-aminoazepan-1-yl)-2-cyclohexylphthalazin-1-one
SMILESNC1CCCCN(c2nn(C3CCCCC3)c(=O)c3ccccc23)C1
InChIInChI=1S/C20H28N4O/c21-15-8-6-7-13-23(14-15)19-17-11-4-5-12-18(17)20(25)24(22-19)16-9-2-1-3-10-16/h4-5,11-12,15-16H,1-3,6-10,13-14,21H2
InChIKeyKJBJAIQWNLHXHY-UHFFFAOYSA-N
XLogP3.22
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoazepan-1-yl)-2-cyclohexylphthalazin-1-one?
The IUPAC name of 4-(3-aminoazepan-1-yl)-2-cyclohexylphthalazin-1-one (CID 155345991) is 4-(3-aminoazepan-1-yl)-2-cyclohexylphthalazin-1-one.
What is the SMILES notation for 4-(3-aminoazepan-1-yl)-2-cyclohexylphthalazin-1-one?
The canonical SMILES for 4-(3-aminoazepan-1-yl)-2-cyclohexylphthalazin-1-one is NC1CCCCN(c2nn(C3CCCCC3)c(=O)c3ccccc23)C1.
What is the InChIKey of 4-(3-aminoazepan-1-yl)-2-cyclohexylphthalazin-1-one?
The InChIKey is KJBJAIQWNLHXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c21-15-8-6-7-13-23(14-15)19-17-11-4-5-12-18(17)20(25)24(22-19)16-9-2-1-3-10-16/h4-5,11-12,15-16H,1-3,6-10,13-14,21H2.
What are the key properties of 4-(3-aminoazepan-1-yl)-2-cyclohexylphthalazin-1-one?
4-(3-aminoazepan-1-yl)-2-cyclohexylphthalazin-1-one has a molecular weight of 340.47 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoazepan-1-yl)-2-cyclohexylphthalazin-1-one is sourced from PubChem (CID 155345991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).