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

C30H24FN5O2 — CID 53348183

IUPAC2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3ccc(F)c(O)c3)c3c(N)cccc32)nc2cccc(C)c2c1=O
InChIInChI=1S/C30H24FN5O2/c1-17-7-3-4-11-23(17)36-26(33-22-10-5-8-18(2)27(22)30(36)38)16-35-24-12-6-9-21(32)28(24)29(34-35)19-13-14-20(31)25(37)15-19/h3-15,37H,16,32H2,1-2H3
InChIKeyMJQGMYGGZLZWDH-UHFFFAOYSA-N
MW505.55 g/mol
LogP5.49
Rot. Bonds4

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

2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 53348183) has the molecular formula C30H24FN5O2 and a molecular weight of 505.55 g/mol. Its IUPAC name is 2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
PubChem CID53348183
Molecular FormulaC30H24FN5O2
Molecular Weight505.55 g/mol
Exact Mass505.19
IUPAC Name2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3ccc(F)c(O)c3)c3c(N)cccc32)nc2cccc(C)c2c1=O
InChIInChI=1S/C30H24FN5O2/c1-17-7-3-4-11-23(17)36-26(33-22-10-5-8-18(2)27(22)30(36)38)16-35-24-12-6-9-21(32)28(24)29(34-35)19-13-14-20(31)25(37)15-19/h3-15,37H,16,32H2,1-2H3
InChIKeyMJQGMYGGZLZWDH-UHFFFAOYSA-N
XLogP5.49
TPSA98.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 55.49
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-(4-fluoro-3-hydroxyphenyl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one (CID 53348183) is 2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is Cc1ccccc1-n1c(Cn2nc(-c3ccc(F)c(O)c3)c3c(N)cccc32)nc2cccc(C)c2c1=O.
What is the InChIKey of 2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
The InChIKey is MJQGMYGGZLZWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN5O2/c1-17-7-3-4-11-23(17)36-26(33-22-10-5-8-18(2)27(22)30(36)38)16-35-24-12-6-9-21(32)28(24)29(34-35)19-13-14-20(31)25(37)15-19/h3-15,37H,16,32H2,1-2H3.
What are the key properties of 2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one?
2-[[4-amino-3-(4-fluoro-3-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-(4-fluoro-3-hydroxyphenyl)indazol-1-yl]methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 53348183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).