6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-3-isocyano-7-methoxyquinolin-4-amine

C20H15Cl2FN4O2 — CID 155636899

IUPAC6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-3-isocyano-7-methoxyquinolin-4-amine
SMILES[C-]#[N+]c1cnc2cc(OC)c(OC3CNC3)cc2c1Nc1ccc(Cl)c(Cl)c1F
InChIInChI=1S/C20H15Cl2FN4O2/c1-24-15-9-26-14-6-16(28-2)17(29-10-7-25-8-10)5-11(14)20(15)27-13-4-3-12(21)18(22)19(13)23/h3-6,9-10,25H,7-8H2,2H3,(H,26,27)
InChIKeyVADGTQNFTGHIFG-UHFFFAOYSA-N
MW433.27 g/mol
LogP5.33
Rot. Bonds5

About 6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-3-isocyano-7-methoxyquinolin-4-amine

6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-3-isocyano-7-methoxyquinolin-4-amine (PubChem CID 155636899) has the molecular formula C20H15Cl2FN4O2 and a molecular weight of 433.27 g/mol. Its IUPAC name is 6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-3-isocyano-7-methoxyquinolin-4-amine.

Molecular Properties

Compound Name6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-3-isocyano-7-methoxyquinolin-4-amine
PubChem CID155636899
Molecular FormulaC20H15Cl2FN4O2
Molecular Weight433.27 g/mol
Exact Mass432.06
IUPAC Name6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-3-isocyano-7-methoxyquinolin-4-amine
SMILES[C-]#[N+]c1cnc2cc(OC)c(OC3CNC3)cc2c1Nc1ccc(Cl)c(Cl)c1F
InChIInChI=1S/C20H15Cl2FN4O2/c1-24-15-9-26-14-6-16(28-2)17(29-10-7-25-8-10)5-11(14)20(15)27-13-4-3-12(21)18(22)19(13)23/h3-6,9-10,25H,7-8H2,2H3,(H,26,27)
InChIKeyVADGTQNFTGHIFG-UHFFFAOYSA-N
XLogP5.33
TPSA59.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.27
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 167424492
4-(3,4-dichloro-2-fluoroanilino)-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile
CID 139443770
N-(3,4-dichloro-2-fluorophenyl)-7-methoxy-6-piperidin-4-yloxyquinolin-4-amine
CID 155669681
N-(3,4-dichloro-2-fluorophenyl)-7-methoxy-6-piperidin-3-yloxyquinazolin-4-amine;hydrochloride
CID 167487925
1-[3-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
CID 155636878
1-[4-[4-(3,4-dichloroanilino)-3-isocyano-7-methoxyquinolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 155636891
6-[[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]oxy]-N-(3-chloro-2,4-difluorophenyl)-7-methoxyquinazolin-4-amine
CID 174819906
(E)-3-chloro-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 25124396
tert-butyl 4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinolin-6-yl]oxypiperidine-1-carboxylate
CID 155669689
6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine;tert-butyl 3-(4-chloro-7-methoxyquinolin-6-yl)oxyazetidine-1-carboxylate;3,4-dichloro-2-fluoroaniline;methane;2,2,2-trifluoroacetic acid
CID 159356466
[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl] N-tert-butylcarbamate
CID 167487515
N-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclobutyl]but-2-ynamide
CID 167487807

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-3-isocyano-7-methoxyquinolin-4-amine?
The IUPAC name of 6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-3-isocyano-7-methoxyquinolin-4-amine (CID 155636899) is 6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-3-isocyano-7-methoxyquinolin-4-amine.
What is the SMILES notation for 6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-3-isocyano-7-methoxyquinolin-4-amine?
The canonical SMILES for 6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-3-isocyano-7-methoxyquinolin-4-amine is [C-]#[N+]c1cnc2cc(OC)c(OC3CNC3)cc2c1Nc1ccc(Cl)c(Cl)c1F.
What is the InChIKey of 6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-3-isocyano-7-methoxyquinolin-4-amine?
The InChIKey is VADGTQNFTGHIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2FN4O2/c1-24-15-9-26-14-6-16(28-2)17(29-10-7-25-8-10)5-11(14)20(15)27-13-4-3-12(21)18(22)19(13)23/h3-6,9-10,25H,7-8H2,2H3,(H,26,27).
What are the key properties of 6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-3-isocyano-7-methoxyquinolin-4-amine?
6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-3-isocyano-7-methoxyquinolin-4-amine has a molecular weight of 433.27 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-3-yloxy)-N-(3,4-dichloro-2-fluorophenyl)-3-isocyano-7-methoxyquinolin-4-amine is sourced from PubChem (CID 155636899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).