3-(3-oxo-2-phenylpiperazine-1-carbonyl)-2H-isoquinolin-1-one

C20H17N3O3 — CID 71934806

IUPAC3-(3-oxo-2-phenylpiperazine-1-carbonyl)-2H-isoquinolin-1-one
SMILESO=C1NCCN(C(=O)c2cc3ccccc3c(=O)[nH]2)C1c1ccccc1
InChIInChI=1S/C20H17N3O3/c24-18-15-9-5-4-8-14(15)12-16(22-18)20(26)23-11-10-21-19(25)17(23)13-6-2-1-3-7-13/h1-9,12,17H,10-11H2,(H,21,25)(H,22,24)
InChIKeyAGPGSESHQJMUCQ-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.84
Rot. Bonds2

About 3-(3-oxo-2-phenylpiperazine-1-carbonyl)-2H-isoquinolin-1-one

3-(3-oxo-2-phenylpiperazine-1-carbonyl)-2H-isoquinolin-1-one (PubChem CID 71934806) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-(3-oxo-2-phenylpiperazine-1-carbonyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(3-oxo-2-phenylpiperazine-1-carbonyl)-2H-isoquinolin-1-one
PubChem CID71934806
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name3-(3-oxo-2-phenylpiperazine-1-carbonyl)-2H-isoquinolin-1-one
SMILESO=C1NCCN(C(=O)c2cc3ccccc3c(=O)[nH]2)C1c1ccccc1
InChIInChI=1S/C20H17N3O3/c24-18-15-9-5-4-8-14(15)12-16(22-18)20(26)23-11-10-21-19(25)17(23)13-6-2-1-3-7-13/h1-9,12,17H,10-11H2,(H,21,25)(H,22,24)
InChIKeyAGPGSESHQJMUCQ-UHFFFAOYSA-N
XLogP1.84
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-2-phenylpiperazine-1-carbonyl)-2H-isoquinolin-1-one?
The IUPAC name of 3-(3-oxo-2-phenylpiperazine-1-carbonyl)-2H-isoquinolin-1-one (CID 71934806) is 3-(3-oxo-2-phenylpiperazine-1-carbonyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(3-oxo-2-phenylpiperazine-1-carbonyl)-2H-isoquinolin-1-one?
The canonical SMILES for 3-(3-oxo-2-phenylpiperazine-1-carbonyl)-2H-isoquinolin-1-one is O=C1NCCN(C(=O)c2cc3ccccc3c(=O)[nH]2)C1c1ccccc1.
What is the InChIKey of 3-(3-oxo-2-phenylpiperazine-1-carbonyl)-2H-isoquinolin-1-one?
The InChIKey is AGPGSESHQJMUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c24-18-15-9-5-4-8-14(15)12-16(22-18)20(26)23-11-10-21-19(25)17(23)13-6-2-1-3-7-13/h1-9,12,17H,10-11H2,(H,21,25)(H,22,24).
What are the key properties of 3-(3-oxo-2-phenylpiperazine-1-carbonyl)-2H-isoquinolin-1-one?
3-(3-oxo-2-phenylpiperazine-1-carbonyl)-2H-isoquinolin-1-one has a molecular weight of 347.37 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-2-phenylpiperazine-1-carbonyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 71934806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).