sodium;4-fluorobenzonitrile;4-fluoro-N'-hydroxybenzenecarboximidamide;3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one;hydroxylamine;methane;oxido formate;13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride;hydrochloride

C53H54Cl2F3N10NaO9 — CID 172985046

About sodium;4-fluorobenzonitrile;4-fluoro-N'-hydroxybenzenecarboximidamide;3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one;hydroxylamine;methane;oxido formate;13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride;hydrochloride

sodium;4-fluorobenzonitrile;4-fluoro-N'-hydroxybenzenecarboximidamide;3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one;hydroxylamine;methane;oxido formate;13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride;hydrochloride (PubChem CID 172985046) has the molecular formula C53H54Cl2F3N10NaO9 and a molecular weight of 1125.97 g/mol. Its IUPAC name is sodium;4-fluorobenzonitrile;4-fluoro-N'-hydroxybenzenecarboximidamide;3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one;hydroxylamine;methane;oxido formate;13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride;hydrochloride.

Molecular Properties

• Compound Name: sodium;4-fluorobenzonitrile;4-fluoro-N'-hydroxybenzenecarboximidamide;3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one;hydroxylamine;methane;oxido formate;13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride;hydrochloride
• PubChem CID: 172985046
• Molecular Formula: C53H54Cl2F3N10NaO9
• Molecular Weight: 1125.97 g/mol
• Exact Mass: 1124.33
• IUPAC Name: sodium;4-fluorobenzonitrile;4-fluoro-N'-hydroxybenzenecarboximidamide;3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one;hydroxylamine;methane;oxido formate;13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride;hydrochloride
• SMILES: C.Cl.N#Cc1ccc(F)cc1.N/C(=N/O)c1ccc(F)cc1.NO.O=C(Cl)c1ccc2c(=O)n3c(nc2c1)CCCCCC3.O=CO[O-].O=c1c2ccc(-c3nc(-c4ccc(F)cc4)no3)cc2nc2n1CCCCCC2.[Na+]
• InChI: InChI=1S/C22H19FN4O2.C15H15ClN2O2.C7H7FN2O.C7H4FN.CH2O3.CH4.ClH.H3NO.Na/c23-16-9-6-14(7-10-16)20-25-21(29-26-20)15-8-11-17-18(13-15)24-19-5-3-1-2-4-12-27(19)22(17)28;16-14(19)10-6-7-11-12(9-10)17-13-5-3-1-2-4-8-18(13)15(11)20;8-6-3-1-5(2-4-6)7(9)10-11;8-7-3-1-6(5-9)2-4-7;2-1-4-3;;;1-2;/h6-11,13H,1-5,12H2;6-7,9H,1-5,8H2;1-4,11H,(H2,9,10);1-4H;1,3H;1H4;1H;2H,1H2;/q;;;;;;;;+1/p-1
• InChIKey: FGFQESJOULQXPR-UHFFFAOYSA-M
• XLogP: 5.71
• TPSA: 303.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.97
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;4-fluorobenzonitrile;4-fluoro-N'-hydroxybenzenecarboximidamide;3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one;hydroxylamine;methane;oxido formate;13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride;hydrochloride?

The IUPAC name of sodium;4-fluorobenzonitrile;4-fluoro-N'-hydroxybenzenecarboximidamide;3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one;hydroxylamine;methane;oxido formate;13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride;hydrochloride (CID 172985046) is sodium;4-fluorobenzonitrile;4-fluoro-N'-hydroxybenzenecarboximidamide;3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one;hydroxylamine;methane;oxido formate;13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride;hydrochloride.

What is the SMILES notation for sodium;4-fluorobenzonitrile;4-fluoro-N'-hydroxybenzenecarboximidamide;3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one;hydroxylamine;methane;oxido formate;13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride;hydrochloride?

The canonical SMILES for sodium;4-fluorobenzonitrile;4-fluoro-N'-hydroxybenzenecarboximidamide;3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one;hydroxylamine;methane;oxido formate;13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride;hydrochloride is C.Cl.N#Cc1ccc(F)cc1.N/C(=N/O)c1ccc(F)cc1.NO.O=C(Cl)c1ccc2c(=O)n3c(nc2c1)CCCCCC3.O=CO[O-].O=c1c2ccc(-c3nc(-c4ccc(F)cc4)no3)cc2nc2n1CCCCCC2.[Na+].

What is the InChIKey of sodium;4-fluorobenzonitrile;4-fluoro-N'-hydroxybenzenecarboximidamide;3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one;hydroxylamine;methane;oxido formate;13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride;hydrochloride?

The InChIKey is FGFQESJOULQXPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19FN4O2.C15H15ClN2O2.C7H7FN2O.C7H4FN.CH2O3.CH4.ClH.H3NO.Na/c23-16-9-6-14(7-10-16)20-25-21(29-26-20)15-8-11-17-18(13-15)24-19-5-3-1-2-4-12-27(19)22(17)28;16-14(19)10-6-7-11-12(9-10)17-13-5-3-1-2-4-8-18(13)15(11)20;8-6-3-1-5(2-4-6)7(9)10-11;8-7-3-1-6(5-9)2-4-7;2-1-4-3;;;1-2;/h6-11,13H,1-5,12H2;6-7,9H,1-5,8H2;1-4,11H,(H2,9,10);1-4H;1,3H;1H4;1H;2H,1H2;/q;;;;;;;;+1/p-1.

What are the key properties of sodium;4-fluorobenzonitrile;4-fluoro-N'-hydroxybenzenecarboximidamide;3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one;hydroxylamine;methane;oxido formate;13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride;hydrochloride?

sodium;4-fluorobenzonitrile;4-fluoro-N'-hydroxybenzenecarboximidamide;3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one;hydroxylamine;methane;oxido formate;13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride;hydrochloride has a molecular weight of 1125.97 g/mol, XLogP of 5.71, 5 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-fluorobenzonitrile;4-fluoro-N'-hydroxybenzenecarboximidamide;3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one;hydroxylamine;methane;oxido formate;13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride;hydrochloride is sourced from PubChem (CID 172985046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).