2-(5-chloro-2-fluorophenyl)-4-(8-piperazin-1-ylisoquinolin-5-yl)-1,8-naphthyridine

C27H21ClFN5 — CID 56592293

IUPAC2-(5-chloro-2-fluorophenyl)-4-(8-piperazin-1-ylisoquinolin-5-yl)-1,8-naphthyridine
SMILESFc1ccc(Cl)cc1-c1cc(-c2ccc(N3CCNCC3)c3cnccc23)c2cccnc2n1
InChIInChI=1S/C27H21ClFN5/c28-17-3-5-24(29)22(14-17)25-15-21(20-2-1-8-32-27(20)33-25)18-4-6-26(34-12-10-30-11-13-34)23-16-31-9-7-19(18)23/h1-9,14-16,30H,10-13H2
InChIKeyQIYHHTNYLFJBNF-UHFFFAOYSA-N
MW469.95 g/mol
LogP5.71
Rot. Bonds3

About 2-(5-chloro-2-fluorophenyl)-4-(8-piperazin-1-ylisoquinolin-5-yl)-1,8-naphthyridine

2-(5-chloro-2-fluorophenyl)-4-(8-piperazin-1-ylisoquinolin-5-yl)-1,8-naphthyridine (PubChem CID 56592293) has the molecular formula C27H21ClFN5 and a molecular weight of 469.95 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-4-(8-piperazin-1-ylisoquinolin-5-yl)-1,8-naphthyridine.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-4-(8-piperazin-1-ylisoquinolin-5-yl)-1,8-naphthyridine
PubChem CID56592293
Molecular FormulaC27H21ClFN5
Molecular Weight469.95 g/mol
Exact Mass469.15
IUPAC Name2-(5-chloro-2-fluorophenyl)-4-(8-piperazin-1-ylisoquinolin-5-yl)-1,8-naphthyridine
SMILESFc1ccc(Cl)cc1-c1cc(-c2ccc(N3CCNCC3)c3cnccc23)c2cccnc2n1
InChIInChI=1S/C27H21ClFN5/c28-17-3-5-24(29)22(14-17)25-15-21(20-2-1-8-32-27(20)33-25)18-4-6-26(34-12-10-30-11-13-34)23-16-31-9-7-19(18)23/h1-9,14-16,30H,10-13H2
InChIKeyQIYHHTNYLFJBNF-UHFFFAOYSA-N
XLogP5.71
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.95
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-4-(8-piperazin-1-ylisoquinolin-5-yl)-1,8-naphthyridine?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-4-(8-piperazin-1-ylisoquinolin-5-yl)-1,8-naphthyridine (CID 56592293) is 2-(5-chloro-2-fluorophenyl)-4-(8-piperazin-1-ylisoquinolin-5-yl)-1,8-naphthyridine.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-4-(8-piperazin-1-ylisoquinolin-5-yl)-1,8-naphthyridine?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-4-(8-piperazin-1-ylisoquinolin-5-yl)-1,8-naphthyridine is Fc1ccc(Cl)cc1-c1cc(-c2ccc(N3CCNCC3)c3cnccc23)c2cccnc2n1.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-4-(8-piperazin-1-ylisoquinolin-5-yl)-1,8-naphthyridine?
The InChIKey is QIYHHTNYLFJBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN5/c28-17-3-5-24(29)22(14-17)25-15-21(20-2-1-8-32-27(20)33-25)18-4-6-26(34-12-10-30-11-13-34)23-16-31-9-7-19(18)23/h1-9,14-16,30H,10-13H2.
What are the key properties of 2-(5-chloro-2-fluorophenyl)-4-(8-piperazin-1-ylisoquinolin-5-yl)-1,8-naphthyridine?
2-(5-chloro-2-fluorophenyl)-4-(8-piperazin-1-ylisoquinolin-5-yl)-1,8-naphthyridine has a molecular weight of 469.95 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-4-(8-piperazin-1-ylisoquinolin-5-yl)-1,8-naphthyridine is sourced from PubChem (CID 56592293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).