sodium;[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;methanol;hydroxide

C30H22Cl2F3N8NaO7 — CID 159595365

About sodium;[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;methanol;hydroxide

sodium;[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;methanol;hydroxide (PubChem CID 159595365) has the molecular formula C30H22Cl2F3N8NaO7 and a molecular weight of 757.44 g/mol. Its IUPAC name is sodium;[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;methanol;hydroxide.

Molecular Properties

• Compound Name: sodium;[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;methanol;hydroxide
• PubChem CID: 159595365
• Molecular Formula: C30H22Cl2F3N8NaO7
• Molecular Weight: 757.44 g/mol
• Exact Mass: 756.08
• IUPAC Name: sodium;[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;methanol;hydroxide
• SMILES: CO.O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1CO.O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1F.[Na+].[OH-]
• InChI: InChI=1S/C15H10ClFN4O3.C14H7ClF2N4O2.CH4O.Na.H2O/c16-11-4-9(1-2-12(11)17)20-15-10-5-14(21(23)24)8(6-22)3-13(10)18-7-19-15;15-9-3-7(1-2-10(9)16)20-14-8-4-13(21(22)23)11(17)5-12(8)18-6-19-14;1-2;;/h1-5,7,22H,6H2,(H,18,19,20);1-6H,(H,18,19,20);2H,1H3;;1H2/q;;;+1;/p-1
• InChIKey: MKTQRUYDRNGTLR-UHFFFAOYSA-M
• XLogP: 4.22
• TPSA: 232.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.44
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;methanol;hydroxide?

The IUPAC name of sodium;[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;methanol;hydroxide (CID 159595365) is sodium;[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;methanol;hydroxide.

What is the SMILES notation for sodium;[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;methanol;hydroxide?

The canonical SMILES for sodium;[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;methanol;hydroxide is CO.O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1CO.O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1F.[Na+].[OH-].

What is the InChIKey of sodium;[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;methanol;hydroxide?

The InChIKey is MKTQRUYDRNGTLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H10ClFN4O3.C14H7ClF2N4O2.CH4O.Na.H2O/c16-11-4-9(1-2-12(11)17)20-15-10-5-14(21(23)24)8(6-22)3-13(10)18-7-19-15;15-9-3-7(1-2-10(9)16)20-14-8-4-13(21(22)23)11(17)5-12(8)18-6-19-14;1-2;;/h1-5,7,22H,6H2,(H,18,19,20);1-6H,(H,18,19,20);2H,1H3;;1H2/q;;;+1;/p-1.

What are the key properties of sodium;[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;methanol;hydroxide?

sodium;[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;methanol;hydroxide has a molecular weight of 757.44 g/mol, XLogP of 4.22, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;methanol;hydroxide is sourced from PubChem (CID 159595365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).