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

C29H26ClFN4O — CID 56592650

IUPAC2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ccc(-c2cc(-c3cc(Cl)ccc3F)nc3ncccc23)c2ccncc12
InChIInChI=1S/C29H26ClFN4O/c1-3-35(4-2)14-15-36-28-10-8-20(21-11-13-32-18-25(21)28)23-17-27(24-16-19(30)7-9-26(24)31)34-29-22(23)6-5-12-33-29/h5-13,16-18H,3-4,14-15H2,1-2H3
InChIKeyKQHVDYYRAHYPTJ-UHFFFAOYSA-N
MW501.01 g/mol
LogP7.03
Rot. Bonds8

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

2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-diethylethanamine (PubChem CID 56592650) has the molecular formula C29H26ClFN4O and a molecular weight of 501.01 g/mol. Its IUPAC name is 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-diethylethanamine
PubChem CID56592650
Molecular FormulaC29H26ClFN4O
Molecular Weight501.01 g/mol
Exact Mass500.18
IUPAC Name2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ccc(-c2cc(-c3cc(Cl)ccc3F)nc3ncccc23)c2ccncc12
InChIInChI=1S/C29H26ClFN4O/c1-3-35(4-2)14-15-36-28-10-8-20(21-11-13-32-18-25(21)28)23-17-27(24-16-19(30)7-9-26(24)31)34-29-22(23)6-5-12-33-29/h5-13,16-18H,3-4,14-15H2,1-2H3
InChIKeyKQHVDYYRAHYPTJ-UHFFFAOYSA-N
XLogP7.03
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.01
LogP ≤ 57.03
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-diethylethanamine?
The IUPAC name of 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-diethylethanamine (CID 56592650) is 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-diethylethanamine.
What is the SMILES notation for 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-diethylethanamine?
The canonical SMILES for 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-diethylethanamine is CCN(CC)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-diethylethanamine?
The InChIKey is KQHVDYYRAHYPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN4O/c1-3-35(4-2)14-15-36-28-10-8-20(21-11-13-32-18-25(21)28)23-17-27(24-16-19(30)7-9-26(24)31)34-29-22(23)6-5-12-33-29/h5-13,16-18H,3-4,14-15H2,1-2H3.
What are the key properties of 2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-diethylethanamine?
2-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxy-N,N-diethylethanamine has a molecular weight of 501.01 g/mol, XLogP of 7.03, 8 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-diethylethanamine is sourced from PubChem (CID 56592650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).