(3-fluoro-4-methylphenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone

C22H21FN4O3 — CID 133436807

IUPAC(3-fluoro-4-methylphenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)c3ccc(C)c(F)c3)CC2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C22H21FN4O3/c1-14-6-7-16(13-18(14)23)22(28)26-10-8-25(9-11-26)20-12-15(2)24-21-17(20)4-3-5-19(21)27(29)30/h3-7,12-13H,8-11H2,1-2H3
InChIKeyQSKWVOKMPBOPPT-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.86
Rot. Bonds3

About (3-fluoro-4-methylphenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone

(3-fluoro-4-methylphenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone (PubChem CID 133436807) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
PubChem CID133436807
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name(3-fluoro-4-methylphenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)c3ccc(C)c(F)c3)CC2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C22H21FN4O3/c1-14-6-7-16(13-18(14)23)22(28)26-10-8-25(9-11-26)20-12-15(2)24-21-17(20)4-3-5-19(21)27(29)30/h3-7,12-13H,8-11H2,1-2H3
InChIKeyQSKWVOKMPBOPPT-UHFFFAOYSA-N
XLogP3.86
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.86
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 (3-fluoro-4-methylphenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methylphenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone (CID 133436807) is (3-fluoro-4-methylphenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methylphenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methylphenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone is Cc1cc(N2CCN(C(=O)c3ccc(C)c(F)c3)CC2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of (3-fluoro-4-methylphenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone?
The InChIKey is QSKWVOKMPBOPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-14-6-7-16(13-18(14)23)22(28)26-10-8-25(9-11-26)20-12-15(2)24-21-17(20)4-3-5-19(21)27(29)30/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of (3-fluoro-4-methylphenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone?
(3-fluoro-4-methylphenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone has a molecular weight of 408.43 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 133436807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).