bis(N-[(E)-(6-fluoro-2-hydroxyquinolin-3-yl)methylideneamino]pyridine-3-carboxamide);zinc

C32H22F2N8O4Zn — CID 137242158

IUPACbis(N-[(E)-(6-fluoro-2-hydroxyquinolin-3-yl)methylideneamino]pyridine-3-carboxamide);zinc
SMILESO=C(N/N=C/c1cc2cc(F)ccc2nc1O)c1cccnc1.O=C(N/N=C/c1cc2cc(F)ccc2nc1O)c1cccnc1.[Zn]
InChIInChI=1S/2C16H11FN4O2.Zn/c2*17-13-3-4-14-11(7-13)6-12(15(22)20-14)9-19-21-16(23)10-2-1-5-18-8-10;/h2*1-9H,(H,20,22)(H,21,23);/b2*19-9+;
InChIKeySIYOCOZHOKGUCH-QHQAJOGDSA-N
MW685.97 g/mol
LogP4.47
Rot. Bonds6

About bis(N-[(E)-(6-fluoro-2-hydroxyquinolin-3-yl)methylideneamino]pyridine-3-carboxamide);zinc

bis(N-[(E)-(6-fluoro-2-hydroxyquinolin-3-yl)methylideneamino]pyridine-3-carboxamide);zinc (PubChem CID 137242158) has the molecular formula C32H22F2N8O4Zn and a molecular weight of 685.97 g/mol. Its IUPAC name is bis(N-[(E)-(6-fluoro-2-hydroxyquinolin-3-yl)methylideneamino]pyridine-3-carboxamide);zinc.

Molecular Properties

Compound Namebis(N-[(E)-(6-fluoro-2-hydroxyquinolin-3-yl)methylideneamino]pyridine-3-carboxamide);zinc
PubChem CID137242158
Molecular FormulaC32H22F2N8O4Zn
Molecular Weight685.97 g/mol
Exact Mass684.10
IUPAC Namebis(N-[(E)-(6-fluoro-2-hydroxyquinolin-3-yl)methylideneamino]pyridine-3-carboxamide);zinc
SMILESO=C(N/N=C/c1cc2cc(F)ccc2nc1O)c1cccnc1.O=C(N/N=C/c1cc2cc(F)ccc2nc1O)c1cccnc1.[Zn]
InChIInChI=1S/2C16H11FN4O2.Zn/c2*17-13-3-4-14-11(7-13)6-12(15(22)20-14)9-19-21-16(23)10-2-1-5-18-8-10;/h2*1-9H,(H,20,22)(H,21,23);/b2*19-9+;
InChIKeySIYOCOZHOKGUCH-QHQAJOGDSA-N
XLogP4.47
TPSA174.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.97
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(N-[(E)-(6-fluoro-2-hydroxyquinolin-3-yl)methylideneamino]pyridine-3-carboxamide);zinc?
The IUPAC name of bis(N-[(E)-(6-fluoro-2-hydroxyquinolin-3-yl)methylideneamino]pyridine-3-carboxamide);zinc (CID 137242158) is bis(N-[(E)-(6-fluoro-2-hydroxyquinolin-3-yl)methylideneamino]pyridine-3-carboxamide);zinc.
What is the SMILES notation for bis(N-[(E)-(6-fluoro-2-hydroxyquinolin-3-yl)methylideneamino]pyridine-3-carboxamide);zinc?
The canonical SMILES for bis(N-[(E)-(6-fluoro-2-hydroxyquinolin-3-yl)methylideneamino]pyridine-3-carboxamide);zinc is O=C(N/N=C/c1cc2cc(F)ccc2nc1O)c1cccnc1.O=C(N/N=C/c1cc2cc(F)ccc2nc1O)c1cccnc1.[Zn].
What is the InChIKey of bis(N-[(E)-(6-fluoro-2-hydroxyquinolin-3-yl)methylideneamino]pyridine-3-carboxamide);zinc?
The InChIKey is SIYOCOZHOKGUCH-QHQAJOGDSA-N. The full InChI is InChI=1S/2C16H11FN4O2.Zn/c2*17-13-3-4-14-11(7-13)6-12(15(22)20-14)9-19-21-16(23)10-2-1-5-18-8-10;/h2*1-9H,(H,20,22)(H,21,23);/b2*19-9+;.
What are the key properties of bis(N-[(E)-(6-fluoro-2-hydroxyquinolin-3-yl)methylideneamino]pyridine-3-carboxamide);zinc?
bis(N-[(E)-(6-fluoro-2-hydroxyquinolin-3-yl)methylideneamino]pyridine-3-carboxamide);zinc has a molecular weight of 685.97 g/mol, XLogP of 4.47, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[(E)-(6-fluoro-2-hydroxyquinolin-3-yl)methylideneamino]pyridine-3-carboxamide);zinc is sourced from PubChem (CID 137242158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).