N-(4-chloro-3-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-3-yl)-3-nitroquinolin-4-amine

C22H22ClFN4O3 — CID 141254200

IUPACN-(4-chloro-3-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-3-yl)-3-nitroquinolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)c(F)c3)c([N+](=O)[O-])cnc2cc1C1CCCN(C)C1
InChIInChI=1S/C22H22ClFN4O3/c1-27-7-3-4-13(12-27)15-9-19-16(10-21(15)31-2)22(20(11-25-19)28(29)30)26-14-5-6-17(23)18(24)8-14/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,25,26)
InChIKeyCJIGKPPHVCZDIV-UHFFFAOYSA-N
MW444.89 g/mol
LogP5.50
Rot. Bonds5

About N-(4-chloro-3-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-3-yl)-3-nitroquinolin-4-amine

N-(4-chloro-3-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-3-yl)-3-nitroquinolin-4-amine (PubChem CID 141254200) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is N-(4-chloro-3-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-3-yl)-3-nitroquinolin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-3-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-3-yl)-3-nitroquinolin-4-amine
PubChem CID141254200
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC NameN-(4-chloro-3-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-3-yl)-3-nitroquinolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Cl)c(F)c3)c([N+](=O)[O-])cnc2cc1C1CCCN(C)C1
InChIInChI=1S/C22H22ClFN4O3/c1-27-7-3-4-13(12-27)15-9-19-16(10-21(15)31-2)22(20(11-25-19)28(29)30)26-14-5-6-17(23)18(24)8-14/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,25,26)
InChIKeyCJIGKPPHVCZDIV-UHFFFAOYSA-N
XLogP5.50
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.89
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
6-methoxy-N-(3-methylphenyl)-7-(2-morpholin-4-ylethoxy)-3-nitroquinolin-4-amine
CID 175295319
6-bromo-N-(3-fluoro-5-methoxy-4-pyridinyl)-7-methoxy-3-nitroquinolin-4-amine
CID 122589387
4-(3-chloro-4-fluoroanilino)-6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinoline-3-carboxamide
CID 44571099
4-N-(4-chloro-3-fluorophenyl)-5-nitro-2-N-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 90399156
4-(3,4-dichloroanilino)-6-methoxy-7-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 44571148
tert-butyl N-[[4-[(6,7-dimethoxy-3-nitroquinolin-4-yl)amino]phenyl]methyl]carbamate
CID 149091574
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-methoxyquinolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
CID 71726650
N-(4-fluoro-3-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 10337538
N-(1-methylpyrrolidin-3-yl)-3-nitroquinolin-4-amine
CID 103964018
N-(4-fluoro-3-methoxyphenyl)-1-methylpiperidin-3-amine
CID 114838333
4-(4-chloro-2-fluoroanilino)-7-methoxy-6-nitroquinoline-3-carbonitrile
CID 22466695

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-3-yl)-3-nitroquinolin-4-amine?
The IUPAC name of N-(4-chloro-3-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-3-yl)-3-nitroquinolin-4-amine (CID 141254200) is N-(4-chloro-3-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-3-yl)-3-nitroquinolin-4-amine.
What is the SMILES notation for N-(4-chloro-3-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-3-yl)-3-nitroquinolin-4-amine?
The canonical SMILES for N-(4-chloro-3-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-3-yl)-3-nitroquinolin-4-amine is COc1cc2c(Nc3ccc(Cl)c(F)c3)c([N+](=O)[O-])cnc2cc1C1CCCN(C)C1.
What is the InChIKey of N-(4-chloro-3-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-3-yl)-3-nitroquinolin-4-amine?
The InChIKey is CJIGKPPHVCZDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c1-27-7-3-4-13(12-27)15-9-19-16(10-21(15)31-2)22(20(11-25-19)28(29)30)26-14-5-6-17(23)18(24)8-14/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,25,26).
What are the key properties of N-(4-chloro-3-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-3-yl)-3-nitroquinolin-4-amine?
N-(4-chloro-3-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-3-yl)-3-nitroquinolin-4-amine has a molecular weight of 444.89 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-fluorophenyl)-6-methoxy-7-(1-methylpiperidin-3-yl)-3-nitroquinolin-4-amine is sourced from PubChem (CID 141254200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).