4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-1,7-naphthyridin-2-amine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine

C40H22Cl6F2N6O — CID 87441028

IUPAC4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-1,7-naphthyridin-2-amine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine
SMILESNc1cc(-c2ccc(F)cc2Cl)c2cc[n+]([O-])c(-c3c(Cl)cccc3Cl)c2n1.Nc1cc(-c2ccc(F)cc2Cl)c2ccnc(-c3c(Cl)cccc3Cl)c2n1
InChIInChI=1S/C20H11Cl3FN3O.C20H11Cl3FN3/c21-14-2-1-3-15(22)18(14)20-19-12(6-7-27(20)28)13(9-17(25)26-19)11-5-4-10(24)8-16(11)23;21-14-2-1-3-15(22)18(14)20-19-12(6-7-26-20)13(9-17(25)27-19)11-5-4-10(24)8-16(11)23/h1-9H,(H2,25,26);1-9H,(H2,25,27)
InChIKeyZOYLZOKSLUXHDH-UHFFFAOYSA-N
MW853.37 g/mol
LogP12.53
Rot. Bonds4

About 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-1,7-naphthyridin-2-amine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine

4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-1,7-naphthyridin-2-amine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine (PubChem CID 87441028) has the molecular formula C40H22Cl6F2N6O and a molecular weight of 853.37 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-1,7-naphthyridin-2-amine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-1,7-naphthyridin-2-amine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine
PubChem CID87441028
Molecular FormulaC40H22Cl6F2N6O
Molecular Weight853.37 g/mol
Exact Mass850.00
IUPAC Name4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-1,7-naphthyridin-2-amine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine
SMILESNc1cc(-c2ccc(F)cc2Cl)c2cc[n+]([O-])c(-c3c(Cl)cccc3Cl)c2n1.Nc1cc(-c2ccc(F)cc2Cl)c2ccnc(-c3c(Cl)cccc3Cl)c2n1
InChIInChI=1S/C20H11Cl3FN3O.C20H11Cl3FN3/c21-14-2-1-3-15(22)18(14)20-19-12(6-7-27(20)28)13(9-17(25)26-19)11-5-4-10(24)8-16(11)23;21-14-2-1-3-15(22)18(14)20-19-12(6-7-26-20)13(9-17(25)27-19)11-5-4-10(24)8-16(11)23/h1-9H,(H2,25,26);1-9H,(H2,25,27)
InChIKeyZOYLZOKSLUXHDH-UHFFFAOYSA-N
XLogP12.53
TPSA117.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.37
LogP ≤ 512.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-1,7-naphthyridin-2-amine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-1,7-naphthyridin-2-amine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-1,7-naphthyridin-2-amine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine (CID 87441028) is 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-1,7-naphthyridin-2-amine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-1,7-naphthyridin-2-amine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-1,7-naphthyridin-2-amine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine is Nc1cc(-c2ccc(F)cc2Cl)c2cc[n+]([O-])c(-c3c(Cl)cccc3Cl)c2n1.Nc1cc(-c2ccc(F)cc2Cl)c2ccnc(-c3c(Cl)cccc3Cl)c2n1.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-1,7-naphthyridin-2-amine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine?
The InChIKey is ZOYLZOKSLUXHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl3FN3O.C20H11Cl3FN3/c21-14-2-1-3-15(22)18(14)20-19-12(6-7-27(20)28)13(9-17(25)26-19)11-5-4-10(24)8-16(11)23;21-14-2-1-3-15(22)18(14)20-19-12(6-7-26-20)13(9-17(25)27-19)11-5-4-10(24)8-16(11)23/h1-9H,(H2,25,26);1-9H,(H2,25,27).
What are the key properties of 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-1,7-naphthyridin-2-amine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine?
4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-1,7-naphthyridin-2-amine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine has a molecular weight of 853.37 g/mol, XLogP of 12.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-1,7-naphthyridin-2-amine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-amine is sourced from PubChem (CID 87441028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).