6-[2-amino-6-fluoro-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2H-isoquinolin-1-one

C24H22FN5O — CID 166092235

IUPAC6-[2-amino-6-fluoro-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(N3CCNCC3)cc2)cc1-c1ccc2c(=O)[nH]ccc2c1
InChIInChI=1S/C24H22FN5O/c25-22-20(15-1-4-18(5-2-15)30-11-9-27-10-12-30)14-21(23(26)29-22)16-3-6-19-17(13-16)7-8-28-24(19)31/h1-8,13-14,27H,9-12H2,(H2,26,29)(H,28,31)
InChIKeyDWNLXMUURMQLIX-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.39
Rot. Bonds3

About 6-[2-amino-6-fluoro-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2H-isoquinolin-1-one

6-[2-amino-6-fluoro-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2H-isoquinolin-1-one (PubChem CID 166092235) has the molecular formula C24H22FN5O and a molecular weight of 415.47 g/mol. Its IUPAC name is 6-[2-amino-6-fluoro-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-6-fluoro-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2H-isoquinolin-1-one
PubChem CID166092235
Molecular FormulaC24H22FN5O
Molecular Weight415.47 g/mol
Exact Mass415.18
IUPAC Name6-[2-amino-6-fluoro-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2H-isoquinolin-1-one
SMILESNc1nc(F)c(-c2ccc(N3CCNCC3)cc2)cc1-c1ccc2c(=O)[nH]ccc2c1
InChIInChI=1S/C24H22FN5O/c25-22-20(15-1-4-18(5-2-15)30-11-9-27-10-12-30)14-21(23(26)29-22)16-3-6-19-17(13-16)7-8-28-24(19)31/h1-8,13-14,27H,9-12H2,(H2,26,29)(H,28,31)
InChIKeyDWNLXMUURMQLIX-UHFFFAOYSA-N
XLogP3.39
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-6-fluoro-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-6-fluoro-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2H-isoquinolin-1-one (CID 166092235) is 6-[2-amino-6-fluoro-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-6-fluoro-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-6-fluoro-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2H-isoquinolin-1-one is Nc1nc(F)c(-c2ccc(N3CCNCC3)cc2)cc1-c1ccc2c(=O)[nH]ccc2c1.
What is the InChIKey of 6-[2-amino-6-fluoro-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2H-isoquinolin-1-one?
The InChIKey is DWNLXMUURMQLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O/c25-22-20(15-1-4-18(5-2-15)30-11-9-27-10-12-30)14-21(23(26)29-22)16-3-6-19-17(13-16)7-8-28-24(19)31/h1-8,13-14,27H,9-12H2,(H2,26,29)(H,28,31).
What are the key properties of 6-[2-amino-6-fluoro-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2H-isoquinolin-1-one?
6-[2-amino-6-fluoro-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2H-isoquinolin-1-one has a molecular weight of 415.47 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-6-fluoro-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 166092235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).