2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-dimethylethanamine

C27H22ClFN4O — CID 56592560

IUPAC2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(-c2cc(-c3cc(Cl)ccc3F)nc3ncccc23)c2ccncc12
InChIInChI=1S/C27H22ClFN4O/c1-33(2)12-13-34-26-8-6-18(19-9-11-30-16-23(19)26)21-15-25(22-14-17(28)5-7-24(22)29)32-27-20(21)4-3-10-31-27/h3-11,14-16H,12-13H2,1-2H3
InChIKeyAMPUSTLXEGGNHL-UHFFFAOYSA-N
MW472.95 g/mol
LogP6.24
Rot. Bonds6

About 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-dimethylethanamine

2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-dimethylethanamine (PubChem CID 56592560) has the molecular formula C27H22ClFN4O and a molecular weight of 472.95 g/mol. Its IUPAC name is 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-dimethylethanamine
PubChem CID56592560
Molecular FormulaC27H22ClFN4O
Molecular Weight472.95 g/mol
Exact Mass472.15
IUPAC Name2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(-c2cc(-c3cc(Cl)ccc3F)nc3ncccc23)c2ccncc12
InChIInChI=1S/C27H22ClFN4O/c1-33(2)12-13-34-26-8-6-18(19-9-11-30-16-23(19)26)21-15-25(22-14-17(28)5-7-24(22)29)32-27-20(21)4-3-10-31-27/h3-11,14-16H,12-13H2,1-2H3
InChIKeyAMPUSTLXEGGNHL-UHFFFAOYSA-N
XLogP6.24
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.95
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-dimethylethanamine?
The IUPAC name of 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-dimethylethanamine (CID 56592560) is 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-dimethylethanamine is CN(C)CCOc1ccc(-c2cc(-c3cc(Cl)ccc3F)nc3ncccc23)c2ccncc12.
What is the InChIKey of 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-dimethylethanamine?
The InChIKey is AMPUSTLXEGGNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4O/c1-33(2)12-13-34-26-8-6-18(19-9-11-30-16-23(19)26)21-15-25(22-14-17(28)5-7-24(22)29)32-27-20(21)4-3-10-31-27/h3-11,14-16H,12-13H2,1-2H3.
What are the key properties of 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-dimethylethanamine?
2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-dimethylethanamine has a molecular weight of 472.95 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 56592560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).