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

C28H19F2N5O2 — CID 138531808

IUPAC2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-phenylquinazolin-4-one
SMILESNc1cccc2c1c(-c1ccc(O)c(F)c1)nn2Cc1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=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
InChIKeyZGVJLHVQBKCCSZ-UHFFFAOYSA-N
MW495.49 g/mol
LogP5.02
Rot. Bonds4

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 Name2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-phenylquinazolin-4-one
PubChem CID138531808
Molecular FormulaC28H19F2N5O2
Molecular Weight495.49 g/mol
Exact Mass495.15
IUPAC Name2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-phenylquinazolin-4-one
SMILESNc1cccc2c1c(-c1ccc(O)c(F)c1)nn2Cc1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=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
InChIKeyZGVJLHVQBKCCSZ-UHFFFAOYSA-N
XLogP5.02
TPSA98.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).