N-(3-chloro-4-fluorophenyl)-6-ethoxy-7-nitroisoquinolin-1-amine

C17H13ClFN3O3 — CID 169148284

IUPACN-(3-chloro-4-fluorophenyl)-6-ethoxy-7-nitroisoquinolin-1-amine
SMILESCCOc1cc2ccnc(Nc3ccc(F)c(Cl)c3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClFN3O3/c1-2-25-16-7-10-5-6-20-17(12(10)9-15(16)22(23)24)21-11-3-4-14(19)13(18)8-11/h3-9H,2H2,1H3,(H,20,21)
InChIKeyFYCYKKQQYSDMLH-UHFFFAOYSA-N
MW361.76 g/mol
LogP5.08
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-6-ethoxy-7-nitroisoquinolin-1-amine

N-(3-chloro-4-fluorophenyl)-6-ethoxy-7-nitroisoquinolin-1-amine (PubChem CID 169148284) has the molecular formula C17H13ClFN3O3 and a molecular weight of 361.76 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-ethoxy-7-nitroisoquinolin-1-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-ethoxy-7-nitroisoquinolin-1-amine
PubChem CID169148284
Molecular FormulaC17H13ClFN3O3
Molecular Weight361.76 g/mol
Exact Mass361.06
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-ethoxy-7-nitroisoquinolin-1-amine
SMILESCCOc1cc2ccnc(Nc3ccc(F)c(Cl)c3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClFN3O3/c1-2-25-16-7-10-5-6-20-17(12(10)9-15(16)22(23)24)21-11-3-4-14(19)13(18)8-11/h3-9H,2H2,1H3,(H,20,21)
InChIKeyFYCYKKQQYSDMLH-UHFFFAOYSA-N
XLogP5.08
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.76
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(3-chloro-4-fluorophenyl)-6-ethoxy-7-nitroisoquinolin-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

7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride
CID 23373693
2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol
CID 10624089
4-N-(3-chloro-4-fluorophenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533544
N-(3-chloro-4-fluorophenyl)-6-nitro-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-4-amine
CID 118900283
N-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine
CID 126690002
N-(3-chloro-4-fluorophenyl)-6-nitro-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-4-amine
CID 90323893
N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinolin-4-amine
CID 161322524
4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol
CID 137285542
N-(3-chloro-4-fluorophenyl)-4-methyl-3-nitroaniline
CID 63536605
N-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]methoxy]quinazolin-4-amine
CID 90323896
N-(4-cyclopropylsulfonylphenyl)-6,7-diethoxyisoquinolin-1-amine
CID 171501012
sodium;[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;methanol;hydroxide
CID 159595365

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-ethoxy-7-nitroisoquinolin-1-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-ethoxy-7-nitroisoquinolin-1-amine (CID 169148284) is N-(3-chloro-4-fluorophenyl)-6-ethoxy-7-nitroisoquinolin-1-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-ethoxy-7-nitroisoquinolin-1-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-ethoxy-7-nitroisoquinolin-1-amine is CCOc1cc2ccnc(Nc3ccc(F)c(Cl)c3)c2cc1[N+](=O)[O-].
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-ethoxy-7-nitroisoquinolin-1-amine?
The InChIKey is FYCYKKQQYSDMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O3/c1-2-25-16-7-10-5-6-20-17(12(10)9-15(16)22(23)24)21-11-3-4-14(19)13(18)8-11/h3-9H,2H2,1H3,(H,20,21).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-ethoxy-7-nitroisoquinolin-1-amine?
N-(3-chloro-4-fluorophenyl)-6-ethoxy-7-nitroisoquinolin-1-amine has a molecular weight of 361.76 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-ethoxy-7-nitroisoquinolin-1-amine is sourced from PubChem (CID 169148284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).