3-[(E)-3-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-3-oxoprop-1-enyl]-1H-quinolin-2-one

C22H18FN3O3 — CID 110613878

IUPAC3-[(E)-3-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-3-oxoprop-1-enyl]-1H-quinolin-2-one
SMILESO=C1NCCN(C(=O)/C=C/c2cc3ccccc3[nH]c2=O)C1c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O3/c23-17-8-5-14(6-9-17)20-22(29)24-11-12-26(20)19(27)10-7-16-13-15-3-1-2-4-18(15)25-21(16)28/h1-10,13,20H,11-12H2,(H,24,29)(H,25,28)/b10-7+
InChIKeyYGEZBIAINCNFPL-JXMROGBWSA-N
MW391.40 g/mol
LogP2.38
Rot. Bonds3

About 3-[(E)-3-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-3-oxoprop-1-enyl]-1H-quinolin-2-one

3-[(E)-3-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-3-oxoprop-1-enyl]-1H-quinolin-2-one (PubChem CID 110613878) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is 3-[(E)-3-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-3-oxoprop-1-enyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(E)-3-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-3-oxoprop-1-enyl]-1H-quinolin-2-one
PubChem CID110613878
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name3-[(E)-3-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-3-oxoprop-1-enyl]-1H-quinolin-2-one
SMILESO=C1NCCN(C(=O)/C=C/c2cc3ccccc3[nH]c2=O)C1c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O3/c23-17-8-5-14(6-9-17)20-22(29)24-11-12-26(20)19(27)10-7-16-13-15-3-1-2-4-18(15)25-21(16)28/h1-10,13,20H,11-12H2,(H,24,29)(H,25,28)/b10-7+
InChIKeyYGEZBIAINCNFPL-JXMROGBWSA-N
XLogP2.38
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-3-oxoprop-1-enyl]-1H-quinolin-2-one?
The IUPAC name of 3-[(E)-3-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-3-oxoprop-1-enyl]-1H-quinolin-2-one (CID 110613878) is 3-[(E)-3-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-3-oxoprop-1-enyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[(E)-3-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-3-oxoprop-1-enyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[(E)-3-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-3-oxoprop-1-enyl]-1H-quinolin-2-one is O=C1NCCN(C(=O)/C=C/c2cc3ccccc3[nH]c2=O)C1c1ccc(F)cc1.
What is the InChIKey of 3-[(E)-3-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-3-oxoprop-1-enyl]-1H-quinolin-2-one?
The InChIKey is YGEZBIAINCNFPL-JXMROGBWSA-N. The full InChI is InChI=1S/C22H18FN3O3/c23-17-8-5-14(6-9-17)20-22(29)24-11-12-26(20)19(27)10-7-16-13-15-3-1-2-4-18(15)25-21(16)28/h1-10,13,20H,11-12H2,(H,24,29)(H,25,28)/b10-7+.
What are the key properties of 3-[(E)-3-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-3-oxoprop-1-enyl]-1H-quinolin-2-one?
3-[(E)-3-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-3-oxoprop-1-enyl]-1H-quinolin-2-one has a molecular weight of 391.40 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-3-oxoprop-1-enyl]-1H-quinolin-2-one is sourced from PubChem (CID 110613878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).