4-[4-(3-aminoazepan-1-yl)phenyl]-2H-phthalazin-1-one

C20H22N4O — CID 11638564

IUPAC4-[4-(3-aminoazepan-1-yl)phenyl]-2H-phthalazin-1-one
SMILESNC1CCCCN(c2ccc(-c3n[nH]c(=O)c4ccccc34)cc2)C1
InChIInChI=1S/C20H22N4O/c21-15-5-3-4-12-24(13-15)16-10-8-14(9-11-16)19-17-6-1-2-7-18(17)20(25)23-22-19/h1-2,6-11,15H,3-5,12-13,21H2,(H,23,25)
InChIKeyZQIKAFOGBNYJRM-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.91
Rot. Bonds2

About 4-[4-(3-aminoazepan-1-yl)phenyl]-2H-phthalazin-1-one

4-[4-(3-aminoazepan-1-yl)phenyl]-2H-phthalazin-1-one (PubChem CID 11638564) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[4-(3-aminoazepan-1-yl)phenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-(3-aminoazepan-1-yl)phenyl]-2H-phthalazin-1-one
PubChem CID11638564
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name4-[4-(3-aminoazepan-1-yl)phenyl]-2H-phthalazin-1-one
SMILESNC1CCCCN(c2ccc(-c3n[nH]c(=O)c4ccccc34)cc2)C1
InChIInChI=1S/C20H22N4O/c21-15-5-3-4-12-24(13-15)16-10-8-14(9-11-16)19-17-6-1-2-7-18(17)20(25)23-22-19/h1-2,6-11,15H,3-5,12-13,21H2,(H,23,25)
InChIKeyZQIKAFOGBNYJRM-UHFFFAOYSA-N
XLogP2.91
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-aminoazepan-1-yl)phenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-(3-aminoazepan-1-yl)phenyl]-2H-phthalazin-1-one (CID 11638564) is 4-[4-(3-aminoazepan-1-yl)phenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-(3-aminoazepan-1-yl)phenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-(3-aminoazepan-1-yl)phenyl]-2H-phthalazin-1-one is NC1CCCCN(c2ccc(-c3n[nH]c(=O)c4ccccc34)cc2)C1.
What is the InChIKey of 4-[4-(3-aminoazepan-1-yl)phenyl]-2H-phthalazin-1-one?
The InChIKey is ZQIKAFOGBNYJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c21-15-5-3-4-12-24(13-15)16-10-8-14(9-11-16)19-17-6-1-2-7-18(17)20(25)23-22-19/h1-2,6-11,15H,3-5,12-13,21H2,(H,23,25).
What are the key properties of 4-[4-(3-aminoazepan-1-yl)phenyl]-2H-phthalazin-1-one?
4-[4-(3-aminoazepan-1-yl)phenyl]-2H-phthalazin-1-one has a molecular weight of 334.42 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-aminoazepan-1-yl)phenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 11638564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).