2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-6-nitroquinoline

C21H20FN3O2 — CID 11994271

IUPAC2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-6-nitroquinoline
SMILESO=[N+]([O-])c1ccc2nc(CN3CCC(c4ccc(F)cc4)CC3)ccc2c1
InChIInChI=1S/C21H20FN3O2/c22-18-4-1-15(2-5-18)16-9-11-24(12-10-16)14-19-6-3-17-13-20(25(26)27)7-8-21(17)23-19/h1-8,13,16H,9-12,14H2
InChIKeyAALAFRCTXXQRKK-UHFFFAOYSA-N
MW365.41 g/mol
LogP4.66
Rot. Bonds4

About 2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-6-nitroquinoline

2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-6-nitroquinoline (PubChem CID 11994271) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-6-nitroquinoline.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-6-nitroquinoline
PubChem CID11994271
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-6-nitroquinoline
SMILESO=[N+]([O-])c1ccc2nc(CN3CCC(c4ccc(F)cc4)CC3)ccc2c1
InChIInChI=1S/C21H20FN3O2/c22-18-4-1-15(2-5-18)16-9-11-24(12-10-16)14-19-6-3-17-13-20(25(26)27)7-8-21(17)23-19/h1-8,13,16H,9-12,14H2
InChIKeyAALAFRCTXXQRKK-UHFFFAOYSA-N
XLogP4.66
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-6-nitroquinoline?
The IUPAC name of 2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-6-nitroquinoline (CID 11994271) is 2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-6-nitroquinoline.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-6-nitroquinoline?
The canonical SMILES for 2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-6-nitroquinoline is O=[N+]([O-])c1ccc2nc(CN3CCC(c4ccc(F)cc4)CC3)ccc2c1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-6-nitroquinoline?
The InChIKey is AALAFRCTXXQRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2/c22-18-4-1-15(2-5-18)16-9-11-24(12-10-16)14-19-6-3-17-13-20(25(26)27)7-8-21(17)23-19/h1-8,13,16H,9-12,14H2.
What are the key properties of 2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-6-nitroquinoline?
2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-6-nitroquinoline has a molecular weight of 365.41 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-6-nitroquinoline is sourced from PubChem (CID 11994271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).