(2-fluorophenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone

C20H17FN4O3 — CID 2890057

IUPAC(2-fluorophenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1
InChIInChI=1S/C20H17FN4O3/c21-16-6-2-1-4-14(16)20(26)24-12-10-23(11-13-24)18-8-7-17(25(27)28)15-5-3-9-22-19(15)18/h1-9H,10-13H2
InChIKeyXWHCPTZFBOMGAT-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.24
Rot. Bonds3

About (2-fluorophenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone

(2-fluorophenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone (PubChem CID 2890057) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone
PubChem CID2890057
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Name(2-fluorophenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1
InChIInChI=1S/C20H17FN4O3/c21-16-6-2-1-4-14(16)20(26)24-12-10-23(11-13-24)18-8-7-17(25(27)28)15-5-3-9-22-19(15)18/h1-9H,10-13H2
InChIKeyXWHCPTZFBOMGAT-UHFFFAOYSA-N
XLogP3.24
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone (CID 2890057) is (2-fluorophenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone is O=C(c1ccccc1F)N1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1.
What is the InChIKey of (2-fluorophenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone?
The InChIKey is XWHCPTZFBOMGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c21-16-6-2-1-4-14(16)20(26)24-12-10-23(11-13-24)18-8-7-17(25(27)28)15-5-3-9-22-19(15)18/h1-9H,10-13H2.
What are the key properties of (2-fluorophenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone?
(2-fluorophenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone has a molecular weight of 380.38 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 2890057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).