6-N-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-methyl-1,3-oxazolidin-2-yl]quinoline-4,6-diamine

C26H24ClFN4O2 — CID 67425944

IUPAC6-N-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-methyl-1,3-oxazolidin-2-yl]quinoline-4,6-diamine
SMILESCC1COC(Nc2ccc3nccc(N)c3c2)N1c1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C26H24ClFN4O2/c1-16-14-34-26(31-19-5-7-24-21(12-19)23(29)9-10-30-24)32(16)20-6-8-25(22(27)13-20)33-15-17-3-2-4-18(28)11-17/h2-13,16,26,31H,14-15H2,1H3,(H2,29,30)
InChIKeyKHJLCCAJEJRDPV-UHFFFAOYSA-N
MW478.96 g/mol
LogP5.81
Rot. Bonds6

About 6-N-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-methyl-1,3-oxazolidin-2-yl]quinoline-4,6-diamine

6-N-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-methyl-1,3-oxazolidin-2-yl]quinoline-4,6-diamine (PubChem CID 67425944) has the molecular formula C26H24ClFN4O2 and a molecular weight of 478.96 g/mol. Its IUPAC name is 6-N-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-methyl-1,3-oxazolidin-2-yl]quinoline-4,6-diamine.

Molecular Properties

Compound Name6-N-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-methyl-1,3-oxazolidin-2-yl]quinoline-4,6-diamine
PubChem CID67425944
Molecular FormulaC26H24ClFN4O2
Molecular Weight478.96 g/mol
Exact Mass478.16
IUPAC Name6-N-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-methyl-1,3-oxazolidin-2-yl]quinoline-4,6-diamine
SMILESCC1COC(Nc2ccc3nccc(N)c3c2)N1c1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C26H24ClFN4O2/c1-16-14-34-26(31-19-5-7-24-21(12-19)23(29)9-10-30-24)32(16)20-6-8-25(22(27)13-20)33-15-17-3-2-4-18(28)11-17/h2-13,16,26,31H,14-15H2,1H3,(H2,29,30)
InChIKeyKHJLCCAJEJRDPV-UHFFFAOYSA-N
XLogP5.81
TPSA72.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.96
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-methyl-1,3-oxazolidin-2-yl]quinoline-4,6-diamine?
The IUPAC name of 6-N-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-methyl-1,3-oxazolidin-2-yl]quinoline-4,6-diamine (CID 67425944) is 6-N-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-methyl-1,3-oxazolidin-2-yl]quinoline-4,6-diamine.
What is the SMILES notation for 6-N-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-methyl-1,3-oxazolidin-2-yl]quinoline-4,6-diamine?
The canonical SMILES for 6-N-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-methyl-1,3-oxazolidin-2-yl]quinoline-4,6-diamine is CC1COC(Nc2ccc3nccc(N)c3c2)N1c1ccc(OCc2cccc(F)c2)c(Cl)c1.
What is the InChIKey of 6-N-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-methyl-1,3-oxazolidin-2-yl]quinoline-4,6-diamine?
The InChIKey is KHJLCCAJEJRDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O2/c1-16-14-34-26(31-19-5-7-24-21(12-19)23(29)9-10-30-24)32(16)20-6-8-25(22(27)13-20)33-15-17-3-2-4-18(28)11-17/h2-13,16,26,31H,14-15H2,1H3,(H2,29,30).
What are the key properties of 6-N-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-methyl-1,3-oxazolidin-2-yl]quinoline-4,6-diamine?
6-N-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-methyl-1,3-oxazolidin-2-yl]quinoline-4,6-diamine has a molecular weight of 478.96 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-methyl-1,3-oxazolidin-2-yl]quinoline-4,6-diamine is sourced from PubChem (CID 67425944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).