2-(3-amino-6-chloro-5-fluoroquinolin-4-yl)propan-2-ol;2-(3-aminoquinolin-4-yl)propan-2-ol;ethane

C26H32ClFN4O2 — CID 144674555

IUPAC2-(3-amino-6-chloro-5-fluoroquinolin-4-yl)propan-2-ol;2-(3-aminoquinolin-4-yl)propan-2-ol;ethane
SMILESCC.CC(C)(O)c1c(N)cnc2ccc(Cl)c(F)c12.CC(C)(O)c1c(N)cnc2ccccc12
InChIInChI=1S/C12H12ClFN2O.C12H14N2O.C2H6/c1-12(2,17)10-7(15)5-16-8-4-3-6(13)11(14)9(8)10;1-12(2,15)11-8-5-3-4-6-10(8)14-7-9(11)13;1-2/h3-5,17H,15H2,1-2H3;3-7,15H,13H2,1-2H3;1-2H3
InChIKeyNJPQPYJRMJNJHJ-UHFFFAOYSA-N
MW487.02 g/mol
LogP5.91
Rot. Bonds2

About 2-(3-amino-6-chloro-5-fluoroquinolin-4-yl)propan-2-ol;2-(3-aminoquinolin-4-yl)propan-2-ol;ethane

2-(3-amino-6-chloro-5-fluoroquinolin-4-yl)propan-2-ol;2-(3-aminoquinolin-4-yl)propan-2-ol;ethane (PubChem CID 144674555) has the molecular formula C26H32ClFN4O2 and a molecular weight of 487.02 g/mol. Its IUPAC name is 2-(3-amino-6-chloro-5-fluoroquinolin-4-yl)propan-2-ol;2-(3-aminoquinolin-4-yl)propan-2-ol;ethane.

Molecular Properties

Compound Name2-(3-amino-6-chloro-5-fluoroquinolin-4-yl)propan-2-ol;2-(3-aminoquinolin-4-yl)propan-2-ol;ethane
PubChem CID144674555
Molecular FormulaC26H32ClFN4O2
Molecular Weight487.02 g/mol
Exact Mass486.22
IUPAC Name2-(3-amino-6-chloro-5-fluoroquinolin-4-yl)propan-2-ol;2-(3-aminoquinolin-4-yl)propan-2-ol;ethane
SMILESCC.CC(C)(O)c1c(N)cnc2ccc(Cl)c(F)c12.CC(C)(O)c1c(N)cnc2ccccc12
InChIInChI=1S/C12H12ClFN2O.C12H14N2O.C2H6/c1-12(2,17)10-7(15)5-16-8-4-3-6(13)11(14)9(8)10;1-12(2,15)11-8-5-3-4-6-10(8)14-7-9(11)13;1-2/h3-5,17H,15H2,1-2H3;3-7,15H,13H2,1-2H3;1-2H3
InChIKeyNJPQPYJRMJNJHJ-UHFFFAOYSA-N
XLogP5.91
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.02
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-chloro-5-fluoroquinolin-4-yl)propan-2-ol;2-(3-aminoquinolin-4-yl)propan-2-ol;ethane?
The IUPAC name of 2-(3-amino-6-chloro-5-fluoroquinolin-4-yl)propan-2-ol;2-(3-aminoquinolin-4-yl)propan-2-ol;ethane (CID 144674555) is 2-(3-amino-6-chloro-5-fluoroquinolin-4-yl)propan-2-ol;2-(3-aminoquinolin-4-yl)propan-2-ol;ethane.
What is the SMILES notation for 2-(3-amino-6-chloro-5-fluoroquinolin-4-yl)propan-2-ol;2-(3-aminoquinolin-4-yl)propan-2-ol;ethane?
The canonical SMILES for 2-(3-amino-6-chloro-5-fluoroquinolin-4-yl)propan-2-ol;2-(3-aminoquinolin-4-yl)propan-2-ol;ethane is CC.CC(C)(O)c1c(N)cnc2ccc(Cl)c(F)c12.CC(C)(O)c1c(N)cnc2ccccc12.
What is the InChIKey of 2-(3-amino-6-chloro-5-fluoroquinolin-4-yl)propan-2-ol;2-(3-aminoquinolin-4-yl)propan-2-ol;ethane?
The InChIKey is NJPQPYJRMJNJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O.C12H14N2O.C2H6/c1-12(2,17)10-7(15)5-16-8-4-3-6(13)11(14)9(8)10;1-12(2,15)11-8-5-3-4-6-10(8)14-7-9(11)13;1-2/h3-5,17H,15H2,1-2H3;3-7,15H,13H2,1-2H3;1-2H3.
What are the key properties of 2-(3-amino-6-chloro-5-fluoroquinolin-4-yl)propan-2-ol;2-(3-aminoquinolin-4-yl)propan-2-ol;ethane?
2-(3-amino-6-chloro-5-fluoroquinolin-4-yl)propan-2-ol;2-(3-aminoquinolin-4-yl)propan-2-ol;ethane has a molecular weight of 487.02 g/mol, XLogP of 5.91, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-chloro-5-fluoroquinolin-4-yl)propan-2-ol;2-(3-aminoquinolin-4-yl)propan-2-ol;ethane is sourced from PubChem (CID 144674555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).