sodium;3-(aminomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;3-(azidomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;azide

C32H22F4N9NaO2 — CID 162218806

IUPACsodium;3-(aminomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;3-(azidomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;azide
SMILESNCc1cn(-c2ccccc2F)c2cc(F)ccc2c1=O.[N-]=[N+]=NCc1cn(-c2ccccc2F)c2cc(F)ccc2c1=O.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C16H10F2N4O.C16H12F2N2O.N3.Na/c17-11-5-6-12-15(7-11)22(14-4-2-1-3-13(14)18)9-10(16(12)23)8-20-21-19;17-11-5-6-12-15(7-11)20(9-10(8-19)16(12)21)14-4-2-1-3-13(14)18;1-3-2;/h1-7,9H,8H2;1-7,9H,8,19H2;;/q;;-1;+1
InChIKeyWAFQIVVTIXKKCG-UHFFFAOYSA-N
MW663.57 g/mol
LogP4.68
Rot. Bonds5

About sodium;3-(aminomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;3-(azidomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;azide

sodium;3-(aminomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;3-(azidomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;azide (PubChem CID 162218806) has the molecular formula C32H22F4N9NaO2 and a molecular weight of 663.57 g/mol. Its IUPAC name is sodium;3-(aminomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;3-(azidomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;azide.

Molecular Properties

Compound Namesodium;3-(aminomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;3-(azidomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;azide
PubChem CID162218806
Molecular FormulaC32H22F4N9NaO2
Molecular Weight663.57 g/mol
Exact Mass663.17
IUPAC Namesodium;3-(aminomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;3-(azidomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;azide
SMILESNCc1cn(-c2ccccc2F)c2cc(F)ccc2c1=O.[N-]=[N+]=NCc1cn(-c2ccccc2F)c2cc(F)ccc2c1=O.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C16H10F2N4O.C16H12F2N2O.N3.Na/c17-11-5-6-12-15(7-11)22(14-4-2-1-3-13(14)18)9-10(16(12)23)8-20-21-19;17-11-5-6-12-15(7-11)20(9-10(8-19)16(12)21)14-4-2-1-3-13(14)18;1-3-2;/h1-7,9H,8H2;1-7,9H,8,19H2;;/q;;-1;+1
InChIKeyWAFQIVVTIXKKCG-UHFFFAOYSA-N
XLogP4.68
TPSA177.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.57
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;3-(aminomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;3-(azidomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;azide?
The IUPAC name of sodium;3-(aminomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;3-(azidomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;azide (CID 162218806) is sodium;3-(aminomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;3-(azidomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;azide.
What is the SMILES notation for sodium;3-(aminomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;3-(azidomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;azide?
The canonical SMILES for sodium;3-(aminomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;3-(azidomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;azide is NCc1cn(-c2ccccc2F)c2cc(F)ccc2c1=O.[N-]=[N+]=NCc1cn(-c2ccccc2F)c2cc(F)ccc2c1=O.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;3-(aminomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;3-(azidomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;azide?
The InChIKey is WAFQIVVTIXKKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N4O.C16H12F2N2O.N3.Na/c17-11-5-6-12-15(7-11)22(14-4-2-1-3-13(14)18)9-10(16(12)23)8-20-21-19;17-11-5-6-12-15(7-11)20(9-10(8-19)16(12)21)14-4-2-1-3-13(14)18;1-3-2;/h1-7,9H,8H2;1-7,9H,8,19H2;;/q;;-1;+1.
What are the key properties of sodium;3-(aminomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;3-(azidomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;azide?
sodium;3-(aminomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;3-(azidomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;azide has a molecular weight of 663.57 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-(aminomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;3-(azidomethyl)-7-fluoro-1-(2-fluorophenyl)quinolin-4-one;azide is sourced from PubChem (CID 162218806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).