2-(5-chloro-2-fluorophenyl)-4-[8-(2-pyrrolidin-1-ylethoxy)isoquinolin-5-yl]-1,8-naphthyridine

C29H24ClFN4O — CID 56592810

IUPAC2-(5-chloro-2-fluorophenyl)-4-[8-(2-pyrrolidin-1-ylethoxy)isoquinolin-5-yl]-1,8-naphthyridine
SMILESFc1ccc(Cl)cc1-c1cc(-c2ccc(OCCN3CCCC3)c3cnccc23)c2cccnc2n1
InChIInChI=1S/C29H24ClFN4O/c30-19-5-7-26(31)24(16-19)27-17-23(22-4-3-10-33-29(22)34-27)20-6-8-28(25-18-32-11-9-21(20)25)36-15-14-35-12-1-2-13-35/h3-11,16-18H,1-2,12-15H2
InChIKeyNGDSAZPLHJDTTE-UHFFFAOYSA-N
MW498.99 g/mol
LogP6.78
Rot. Bonds6

About 2-(5-chloro-2-fluorophenyl)-4-[8-(2-pyrrolidin-1-ylethoxy)isoquinolin-5-yl]-1,8-naphthyridine

2-(5-chloro-2-fluorophenyl)-4-[8-(2-pyrrolidin-1-ylethoxy)isoquinolin-5-yl]-1,8-naphthyridine (PubChem CID 56592810) has the molecular formula C29H24ClFN4O and a molecular weight of 498.99 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-4-[8-(2-pyrrolidin-1-ylethoxy)isoquinolin-5-yl]-1,8-naphthyridine.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-4-[8-(2-pyrrolidin-1-ylethoxy)isoquinolin-5-yl]-1,8-naphthyridine
PubChem CID56592810
Molecular FormulaC29H24ClFN4O
Molecular Weight498.99 g/mol
Exact Mass498.16
IUPAC Name2-(5-chloro-2-fluorophenyl)-4-[8-(2-pyrrolidin-1-ylethoxy)isoquinolin-5-yl]-1,8-naphthyridine
SMILESFc1ccc(Cl)cc1-c1cc(-c2ccc(OCCN3CCCC3)c3cnccc23)c2cccnc2n1
InChIInChI=1S/C29H24ClFN4O/c30-19-5-7-26(31)24(16-19)27-17-23(22-4-3-10-33-29(22)34-27)20-6-8-28(25-18-32-11-9-21(20)25)36-15-14-35-12-1-2-13-35/h3-11,16-18H,1-2,12-15H2
InChIKeyNGDSAZPLHJDTTE-UHFFFAOYSA-N
XLogP6.78
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.99
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-4-[8-(2-pyrrolidin-1-ylethoxy)isoquinolin-5-yl]-1,8-naphthyridine?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-4-[8-(2-pyrrolidin-1-ylethoxy)isoquinolin-5-yl]-1,8-naphthyridine (CID 56592810) is 2-(5-chloro-2-fluorophenyl)-4-[8-(2-pyrrolidin-1-ylethoxy)isoquinolin-5-yl]-1,8-naphthyridine.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-4-[8-(2-pyrrolidin-1-ylethoxy)isoquinolin-5-yl]-1,8-naphthyridine?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-4-[8-(2-pyrrolidin-1-ylethoxy)isoquinolin-5-yl]-1,8-naphthyridine is Fc1ccc(Cl)cc1-c1cc(-c2ccc(OCCN3CCCC3)c3cnccc23)c2cccnc2n1.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-4-[8-(2-pyrrolidin-1-ylethoxy)isoquinolin-5-yl]-1,8-naphthyridine?
The InChIKey is NGDSAZPLHJDTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN4O/c30-19-5-7-26(31)24(16-19)27-17-23(22-4-3-10-33-29(22)34-27)20-6-8-28(25-18-32-11-9-21(20)25)36-15-14-35-12-1-2-13-35/h3-11,16-18H,1-2,12-15H2.
What are the key properties of 2-(5-chloro-2-fluorophenyl)-4-[8-(2-pyrrolidin-1-ylethoxy)isoquinolin-5-yl]-1,8-naphthyridine?
2-(5-chloro-2-fluorophenyl)-4-[8-(2-pyrrolidin-1-ylethoxy)isoquinolin-5-yl]-1,8-naphthyridine has a molecular weight of 498.99 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-4-[8-(2-pyrrolidin-1-ylethoxy)isoquinolin-5-yl]-1,8-naphthyridine is sourced from PubChem (CID 56592810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).