N-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine

C19H18ClFN4O — CID 170435897

IUPACN-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine
SMILESFC1CN(CCOc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)C1
InChIInChI=1S/C19H18ClFN4O/c20-18-4-1-15(10-23-18)24-19-17-3-2-16(9-13(17)5-6-22-19)26-8-7-25-11-14(21)12-25/h1-6,9-10,14H,7-8,11-12H2,(H,22,24)
InChIKeyUDMYDBYHEXBPBY-UHFFFAOYSA-N
MW372.83 g/mol
LogP4.06
Rot. Bonds6

About N-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine

N-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine (PubChem CID 170435897) has the molecular formula C19H18ClFN4O and a molecular weight of 372.83 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine
PubChem CID170435897
Molecular FormulaC19H18ClFN4O
Molecular Weight372.83 g/mol
Exact Mass372.12
IUPAC NameN-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine
SMILESFC1CN(CCOc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)C1
InChIInChI=1S/C19H18ClFN4O/c20-18-4-1-15(10-23-18)24-19-17-3-2-16(9-13(17)5-6-22-19)26-8-7-25-11-14(21)12-25/h1-6,9-10,14H,7-8,11-12H2,(H,22,24)
InChIKeyUDMYDBYHEXBPBY-UHFFFAOYSA-N
XLogP4.06
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine
CID 170435958
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-[2-(oxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435778
N-(6-chloro-3-pyridinyl)-6-[2-(3-methylmorpholin-4-yl)ethoxy]isoquinolin-1-amine
CID 171404394
[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite
CID 170450488
N-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435827
N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine
CID 170435766
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-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine
CID 170614575

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine?
The IUPAC name of N-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine (CID 170435897) is N-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine is FC1CN(CCOc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)C1.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine?
The InChIKey is UDMYDBYHEXBPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O/c20-18-4-1-15(10-23-18)24-19-17-3-2-16(9-13(17)5-6-22-19)26-8-7-25-11-14(21)12-25/h1-6,9-10,14H,7-8,11-12H2,(H,22,24).
What are the key properties of N-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine?
N-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine has a molecular weight of 372.83 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine is sourced from PubChem (CID 170435897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).