2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-phenylquinazolin-4-one

C28H19F2N5O2 — CID 138531808

About 2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-phenylquinazolin-4-one

2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-phenylquinazolin-4-one (PubChem CID 138531808) has the molecular formula C28H19F2N5O2 and a molecular weight of 495.49 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-phenylquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-phenylquinazolin-4-one
• PubChem CID: 138531808
• Molecular Formula: C28H19F2N5O2
• Molecular Weight: 495.49 g/mol
• Exact Mass: 495.15
• IUPAC Name: 2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-phenylquinazolin-4-one
• SMILES: Nc1cccc2c1c(-c1ccc(O)c(F)c1)nn2Cc1nc2cccc(F)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C28H19F2N5O2/c29-18-8-4-10-21-25(18)28(37)35(17-6-2-1-3-7-17)24(32-21)15-34-22-11-5-9-20(31)26(22)27(33-34)16-12-13-23(36)19(30)14-16/h1-14,36H,15,31H2
• InChIKey: ZGVJLHVQBKCCSZ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 98.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.49
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-phenylquinazolin-4-one?

The IUPAC name of 2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-phenylquinazolin-4-one (CID 138531808) is 2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-phenylquinazolin-4-one.

What is the SMILES notation for 2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-phenylquinazolin-4-one?

The canonical SMILES for 2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-phenylquinazolin-4-one is Nc1cccc2c1c(-c1ccc(O)c(F)c1)nn2Cc1nc2cccc(F)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-phenylquinazolin-4-one?

The InChIKey is ZGVJLHVQBKCCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F2N5O2/c29-18-8-4-10-21-25(18)28(37)35(17-6-2-1-3-7-17)24(32-21)15-34-22-11-5-9-20(31)26(22)27(33-34)16-12-13-23(36)19(30)14-16/h1-14,36H,15,31H2.

What are the key properties of 2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-phenylquinazolin-4-one?

2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-phenylquinazolin-4-one has a molecular weight of 495.49 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-phenylquinazolin-4-one is sourced from PubChem (CID 138531808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).