4-(4-benzylpiperazine-1-carbonyl)isochromen-1-one

C21H20N2O3 — CID 3236985

IUPAC4-(4-benzylpiperazine-1-carbonyl)isochromen-1-one
SMILESO=C(c1coc(=O)c2ccccc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H20N2O3/c24-20(19-15-26-21(25)18-9-5-4-8-17(18)19)23-12-10-22(11-13-23)14-16-6-2-1-3-7-16/h1-9,15H,10-14H2
InChIKeyWEDWMPIKUJHUHX-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.75
Rot. Bonds3

About 4-(4-benzylpiperazine-1-carbonyl)isochromen-1-one

4-(4-benzylpiperazine-1-carbonyl)isochromen-1-one (PubChem CID 3236985) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-(4-benzylpiperazine-1-carbonyl)isochromen-1-one.

Molecular Properties

Compound Name4-(4-benzylpiperazine-1-carbonyl)isochromen-1-one
PubChem CID3236985
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name4-(4-benzylpiperazine-1-carbonyl)isochromen-1-one
SMILESO=C(c1coc(=O)c2ccccc12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H20N2O3/c24-20(19-15-26-21(25)18-9-5-4-8-17(18)19)23-12-10-22(11-13-23)14-16-6-2-1-3-7-16/h1-9,15H,10-14H2
InChIKeyWEDWMPIKUJHUHX-UHFFFAOYSA-N
XLogP2.75
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazine-1-carbonyl)isochromen-1-one?
The IUPAC name of 4-(4-benzylpiperazine-1-carbonyl)isochromen-1-one (CID 3236985) is 4-(4-benzylpiperazine-1-carbonyl)isochromen-1-one.
What is the SMILES notation for 4-(4-benzylpiperazine-1-carbonyl)isochromen-1-one?
The canonical SMILES for 4-(4-benzylpiperazine-1-carbonyl)isochromen-1-one is O=C(c1coc(=O)c2ccccc12)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-(4-benzylpiperazine-1-carbonyl)isochromen-1-one?
The InChIKey is WEDWMPIKUJHUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-20(19-15-26-21(25)18-9-5-4-8-17(18)19)23-12-10-22(11-13-23)14-16-6-2-1-3-7-16/h1-9,15H,10-14H2.
What are the key properties of 4-(4-benzylpiperazine-1-carbonyl)isochromen-1-one?
4-(4-benzylpiperazine-1-carbonyl)isochromen-1-one has a molecular weight of 348.40 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazine-1-carbonyl)isochromen-1-one is sourced from PubChem (CID 3236985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).