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

C30H24FN5O2 — CID 53348181

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

2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 53348181) has the molecular formula C30H24FN5O2 and a molecular weight of 505.55 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
• PubChem CID: 53348181
• Molecular Formula: C30H24FN5O2
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.19
• IUPAC Name: 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
• SMILES: Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)cccc32)nc2cccc(C)c2c1=O
• InChI: InChI=1S/C30H24FN5O2/c1-17-7-3-4-11-24(17)36-26(33-23-10-5-8-18(2)27(23)30(36)38)16-35-25-12-6-9-22(32)28(25)29(34-35)19-13-20(31)15-21(37)14-19/h3-15,37H,16,32H2,1-2H3
• InChIKey: IFJYYBZHFXCMOD-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 98.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	5.49
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-5-hydroxyphenyl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?

The IUPAC name of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (CID 53348181) is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.

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

The canonical SMILES for 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)cccc32)nc2cccc(C)c2c1=O.

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

The InChIKey is IFJYYBZHFXCMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN5O2/c1-17-7-3-4-11-24(17)36-26(33-23-10-5-8-18(2)27(23)30(36)38)16-35-25-12-6-9-22(32)28(25)29(34-35)19-13-20(31)15-21(37)14-19/h3-15,37H,16,32H2,1-2H3.

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

2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 505.55 g/mol, XLogP of 5.49, 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-5-hydroxyphenyl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 53348181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).