2-[5-[(3,4-dichlorophenyl)methylamino]-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol

C23H23Cl2FN2O4 — CID 146503182

IUPAC2-[5-[(3,4-dichlorophenyl)methylamino]-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
SMILESCOc1ccc2ncc(F)c(C(O)CC3OCC(NCc4ccc(Cl)c(Cl)c4)CO3)c2c1
InChIInChI=1S/C23H23Cl2FN2O4/c1-30-15-3-5-20-16(7-15)23(19(26)10-28-20)21(29)8-22-31-11-14(12-32-22)27-9-13-2-4-17(24)18(25)6-13/h2-7,10,14,21-22,27,29H,8-9,11-12H2,1H3
InChIKeyXMEXMBWRTDMDET-UHFFFAOYSA-N
MW481.35 g/mol
LogP4.64
Rot. Bonds7

About 2-[5-[(3,4-dichlorophenyl)methylamino]-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol

2-[5-[(3,4-dichlorophenyl)methylamino]-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol (PubChem CID 146503182) has the molecular formula C23H23Cl2FN2O4 and a molecular weight of 481.35 g/mol. Its IUPAC name is 2-[5-[(3,4-dichlorophenyl)methylamino]-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol.

Molecular Properties

Compound Name2-[5-[(3,4-dichlorophenyl)methylamino]-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
PubChem CID146503182
Molecular FormulaC23H23Cl2FN2O4
Molecular Weight481.35 g/mol
Exact Mass480.10
IUPAC Name2-[5-[(3,4-dichlorophenyl)methylamino]-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
SMILESCOc1ccc2ncc(F)c(C(O)CC3OCC(NCc4ccc(Cl)c(Cl)c4)CO3)c2c1
InChIInChI=1S/C23H23Cl2FN2O4/c1-30-15-3-5-20-16(7-15)23(19(26)10-28-20)21(29)8-22-31-11-14(12-32-22)27-9-13-2-4-17(24)18(25)6-13/h2-7,10,14,21-22,27,29H,8-9,11-12H2,1H3
InChIKeyXMEXMBWRTDMDET-UHFFFAOYSA-N
XLogP4.64
TPSA72.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-[(3,4-dichlorophenyl)methylamino]-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,4-dichlorophenyl)methylamino]-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol?
The IUPAC name of 2-[5-[(3,4-dichlorophenyl)methylamino]-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol (CID 146503182) is 2-[5-[(3,4-dichlorophenyl)methylamino]-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol.
What is the SMILES notation for 2-[5-[(3,4-dichlorophenyl)methylamino]-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol?
The canonical SMILES for 2-[5-[(3,4-dichlorophenyl)methylamino]-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol is COc1ccc2ncc(F)c(C(O)CC3OCC(NCc4ccc(Cl)c(Cl)c4)CO3)c2c1.
What is the InChIKey of 2-[5-[(3,4-dichlorophenyl)methylamino]-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol?
The InChIKey is XMEXMBWRTDMDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN2O4/c1-30-15-3-5-20-16(7-15)23(19(26)10-28-20)21(29)8-22-31-11-14(12-32-22)27-9-13-2-4-17(24)18(25)6-13/h2-7,10,14,21-22,27,29H,8-9,11-12H2,1H3.
What are the key properties of 2-[5-[(3,4-dichlorophenyl)methylamino]-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol?
2-[5-[(3,4-dichlorophenyl)methylamino]-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol has a molecular weight of 481.35 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,4-dichlorophenyl)methylamino]-1,3-dioxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol is sourced from PubChem (CID 146503182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).