N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine

C18H15ClFN3O — CID 170435958

IUPACN-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine
SMILESF[C@@H]1C[C@H]1COc1ccc2c(Nc3ccc(Cl)nc3)nccc2c1
InChIInChI=1S/C18H15ClFN3O/c19-17-4-1-13(9-22-17)23-18-15-3-2-14(7-11(15)5-6-21-18)24-10-12-8-16(12)20/h1-7,9,12,16H,8,10H2,(H,21,23)/t12-,16+/m0/s1
InChIKeyVOSJVGPBUQXNRE-BLLLJJGKSA-N
MW343.79 g/mol
LogP4.76
Rot. Bonds5

About N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine

N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine (PubChem CID 170435958) has the molecular formula C18H15ClFN3O and a molecular weight of 343.79 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine
PubChem CID170435958
Molecular FormulaC18H15ClFN3O
Molecular Weight343.79 g/mol
Exact Mass343.09
IUPAC NameN-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine
SMILESF[C@@H]1C[C@H]1COc1ccc2c(Nc3ccc(Cl)nc3)nccc2c1
InChIInChI=1S/C18H15ClFN3O/c19-17-4-1-13(9-22-17)23-18-15-3-2-14(7-11(15)5-6-21-18)24-10-12-8-16(12)20/h1-7,9,12,16H,8,10H2,(H,21,23)/t12-,16+/m0/s1
InChIKeyVOSJVGPBUQXNRE-BLLLJJGKSA-N
XLogP4.76
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite
CID 170450488
N-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine
CID 170435897
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-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
N-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435827
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 N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine?
The IUPAC name of N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine (CID 170435958) is N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine is F[C@@H]1C[C@H]1COc1ccc2c(Nc3ccc(Cl)nc3)nccc2c1.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine?
The InChIKey is VOSJVGPBUQXNRE-BLLLJJGKSA-N. The full InChI is InChI=1S/C18H15ClFN3O/c19-17-4-1-13(9-22-17)23-18-15-3-2-14(7-11(15)5-6-21-18)24-10-12-8-16(12)20/h1-7,9,12,16H,8,10H2,(H,21,23)/t12-,16+/m0/s1.
What are the key properties of N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine?
N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine has a molecular weight of 343.79 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine is sourced from PubChem (CID 170435958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).