[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite

C14H9ClFN3O — CID 170450488

IUPAC[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite
SMILESFOc1ccc2c(Nc3ccc(Cl)nc3)nccc2c1
InChIInChI=1S/C14H9ClFN3O/c15-13-4-1-10(8-18-13)19-14-12-3-2-11(20-16)7-9(12)5-6-17-14/h1-8H,(H,17,19)
InChIKeyPKBPHZAYBXHNMW-UHFFFAOYSA-N
MW289.70 g/mol
LogP4.29
Rot. Bonds3

About [1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite

[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite (PubChem CID 170450488) has the molecular formula C14H9ClFN3O and a molecular weight of 289.70 g/mol. Its IUPAC name is [1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite.

Molecular Properties

Compound Name[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite
PubChem CID170450488
Molecular FormulaC14H9ClFN3O
Molecular Weight289.70 g/mol
Exact Mass289.04
IUPAC Name[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite
SMILESFOc1ccc2c(Nc3ccc(Cl)nc3)nccc2c1
InChIInChI=1S/C14H9ClFN3O/c15-13-4-1-10(8-18-13)19-14-12-3-2-11(20-16)7-9(12)5-6-17-14/h1-8H,(H,17,19)
InChIKeyPKBPHZAYBXHNMW-UHFFFAOYSA-N
XLogP4.29
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.70
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2-chloropyrimidin-5-yl)amino]isoquinolin-6-yl] hypofluorite
CID 170450675
N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine
CID 170435766
6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
CID 170436032
N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine
CID 170435914
N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine
CID 170435958
N-(6-chloro-3-pyridinyl)-6-methylisoquinolin-1-amine
CID 170435794
N-(6-chloro-3-pyridinyl)-6-[2-(oxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435778
N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine
CID 170450356
6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
CID 170450367
N-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine
CID 170435872
N-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine
CID 170435897
trans-(1R,3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxycyclohexan-1-ol
CID 170614580

Frequently Asked Questions

What is the IUPAC name of [1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite?
The IUPAC name of [1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite (CID 170450488) is [1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite.
What is the SMILES notation for [1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite?
The canonical SMILES for [1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite is FOc1ccc2c(Nc3ccc(Cl)nc3)nccc2c1.
What is the InChIKey of [1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite?
The InChIKey is PKBPHZAYBXHNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN3O/c15-13-4-1-10(8-18-13)19-14-12-3-2-11(20-16)7-9(12)5-6-17-14/h1-8H,(H,17,19).
What are the key properties of [1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite?
[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite has a molecular weight of 289.70 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite is sourced from PubChem (CID 170450488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).