6-bromo-N-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-nitroquinolin-4-amine

C16H12BrFN4O4 — CID 122589387

IUPAC6-bromo-N-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-nitroquinolin-4-amine
SMILESCOc1cc2ncc([N+](=O)[O-])c(Nc3c(F)cncc3OC)c2cc1Br
InChIInChI=1S/C16H12BrFN4O4/c1-25-13-4-11-8(3-9(13)17)15(12(6-20-11)22(23)24)21-16-10(18)5-19-7-14(16)26-2/h3-7H,1-2H3,(H,19,20,21)
InChIKeyJSGWTOXOWIVZFW-UHFFFAOYSA-N
MW423.20 g/mol
LogP4.20
Rot. Bonds5

About 6-bromo-N-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-nitroquinolin-4-amine

6-bromo-N-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-nitroquinolin-4-amine (PubChem CID 122589387) has the molecular formula C16H12BrFN4O4 and a molecular weight of 423.20 g/mol. Its IUPAC name is 6-bromo-N-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-nitroquinolin-4-amine
PubChem CID122589387
Molecular FormulaC16H12BrFN4O4
Molecular Weight423.20 g/mol
Exact Mass422.00
IUPAC Name6-bromo-N-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-nitroquinolin-4-amine
SMILESCOc1cc2ncc([N+](=O)[O-])c(Nc3c(F)cncc3OC)c2cc1Br
InChIInChI=1S/C16H12BrFN4O4/c1-25-13-4-11-8(3-9(13)17)15(12(6-20-11)22(23)24)21-16-10(18)5-19-7-14(16)26-2/h3-7H,1-2H3,(H,19,20,21)
InChIKeyJSGWTOXOWIVZFW-UHFFFAOYSA-N
XLogP4.20
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.20
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(2-chloroethoxy)-N-(2-chlorophenyl)-6-methoxy-3-nitroquinolin-4-amine
CID 175295327
8-bromo-1-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3H-imidazo[4,5-c]quinolin-2-one
CID 122589369
4-(4-chloro-2-fluoroanilino)-7-methoxy-6-nitroquinoline-3-carbonitrile
CID 22466695
N-(4-chloro-3-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-3-yl)-3-nitroquinolin-4-amine
CID 141254200
N-[(4-benzylsulfanyl-2,6-difluorophenyl)methyl]-6-fluoro-7-methoxy-3-nitroquinolin-4-amine
CID 168873971
tert-butyl N-[[4-[(6,7-dimethoxy-3-nitroquinolin-4-yl)amino]phenyl]methyl]carbamate
CID 149091574
7-[3-[benzyl(methyl)amino]propoxy]-6-methoxy-3-nitro-N-phenylquinolin-4-amine
CID 155514346
6-methoxy-N-(3-methylphenyl)-7-(2-morpholin-4-ylethoxy)-3-nitroquinolin-4-amine
CID 175295319
methyl 4-chloro-7-methoxy-3-nitroquinoline-6-carboxylate
CID 169128533
[2-[4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]butoxy]-5-fluorophenyl] N-tert-butyl-N-ethylcarbamate
CID 175336447
N-(4-fluoro-3-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 10337538
N-(6-bromo-3-nitroquinolin-4-yl)-3,5-dimethyl-1,2-oxazol-4-amine
CID 59620045

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-nitroquinolin-4-amine?
The IUPAC name of 6-bromo-N-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-nitroquinolin-4-amine (CID 122589387) is 6-bromo-N-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-nitroquinolin-4-amine.
What is the SMILES notation for 6-bromo-N-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-nitroquinolin-4-amine?
The canonical SMILES for 6-bromo-N-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-nitroquinolin-4-amine is COc1cc2ncc([N+](=O)[O-])c(Nc3c(F)cncc3OC)c2cc1Br.
What is the InChIKey of 6-bromo-N-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-nitroquinolin-4-amine?
The InChIKey is JSGWTOXOWIVZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN4O4/c1-25-13-4-11-8(3-9(13)17)15(12(6-20-11)22(23)24)21-16-10(18)5-19-7-14(16)26-2/h3-7H,1-2H3,(H,19,20,21).
What are the key properties of 6-bromo-N-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-nitroquinolin-4-amine?
6-bromo-N-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-nitroquinolin-4-amine has a molecular weight of 423.20 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-nitroquinolin-4-amine is sourced from PubChem (CID 122589387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).