2-chloro-4-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]quinoline-3,4-diamine

C19H14ClFN4O — CID 86616890

IUPAC2-chloro-4-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]quinoline-3,4-diamine
SMILESNc1c(Cl)nc2ccccc2c1NCc1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C19H14ClFN4O/c20-19-17(22)18(14-3-1-2-4-15(14)24-19)23-10-13-9-16(25-26-13)11-5-7-12(21)8-6-11/h1-9H,10,22H2,(H,23,24)
InChIKeyNKNZMIDDKJJSEW-UHFFFAOYSA-N
MW368.80 g/mol
LogP4.88
Rot. Bonds4

About 2-chloro-4-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]quinoline-3,4-diamine

2-chloro-4-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]quinoline-3,4-diamine (PubChem CID 86616890) has the molecular formula C19H14ClFN4O and a molecular weight of 368.80 g/mol. Its IUPAC name is 2-chloro-4-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]quinoline-3,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]quinoline-3,4-diamine
PubChem CID86616890
Molecular FormulaC19H14ClFN4O
Molecular Weight368.80 g/mol
Exact Mass368.08
IUPAC Name2-chloro-4-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]quinoline-3,4-diamine
SMILESNc1c(Cl)nc2ccccc2c1NCc1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C19H14ClFN4O/c20-19-17(22)18(14-3-1-2-4-15(14)24-19)23-10-13-9-16(25-26-13)11-5-7-12(21)8-6-11/h1-9H,10,22H2,(H,23,24)
InChIKeyNKNZMIDDKJJSEW-UHFFFAOYSA-N
XLogP4.88
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.80
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]quinoline-3,4-diamine?
The IUPAC name of 2-chloro-4-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]quinoline-3,4-diamine (CID 86616890) is 2-chloro-4-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]quinoline-3,4-diamine.
What is the SMILES notation for 2-chloro-4-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]quinoline-3,4-diamine?
The canonical SMILES for 2-chloro-4-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]quinoline-3,4-diamine is Nc1c(Cl)nc2ccccc2c1NCc1cc(-c2ccc(F)cc2)no1.
What is the InChIKey of 2-chloro-4-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]quinoline-3,4-diamine?
The InChIKey is NKNZMIDDKJJSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4O/c20-19-17(22)18(14-3-1-2-4-15(14)24-19)23-10-13-9-16(25-26-13)11-5-7-12(21)8-6-11/h1-9H,10,22H2,(H,23,24).
What are the key properties of 2-chloro-4-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]quinoline-3,4-diamine?
2-chloro-4-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]quinoline-3,4-diamine has a molecular weight of 368.80 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]quinoline-3,4-diamine is sourced from PubChem (CID 86616890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).