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

C29H21F2N5O2 — CID 137253690

IUPAC2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(F)c3)c3c(N)cccc32)nc2cccc(F)c2c1=O
InChIInChI=1S/C29H21F2N5O2/c1-16-6-2-3-10-22(16)36-25(33-21-9-4-7-18(30)26(21)29(36)38)15-35-23-11-5-8-20(32)27(23)28(34-35)17-12-13-24(37)19(31)14-17/h2-14,37H,15,32H2,1H3
InChIKeyYVIKAAHXLXKCPS-UHFFFAOYSA-N
MW509.52 g/mol
LogP5.33
Rot. Bonds4

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

2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 137253690) has the molecular formula C29H21F2N5O2 and a molecular weight of 509.52 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-(2-methylphenyl)quinazolin-4-one
PubChem CID137253690
Molecular FormulaC29H21F2N5O2
Molecular Weight509.52 g/mol
Exact Mass509.17
IUPAC Name2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-(2-methylphenyl)quinazolin-4-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(F)c3)c3c(N)cccc32)nc2cccc(F)c2c1=O
InChIInChI=1S/C29H21F2N5O2/c1-16-6-2-3-10-22(16)36-25(33-21-9-4-7-18(30)26(21)29(36)38)15-35-23-11-5-8-20(32)27(23)28(34-35)17-12-13-24(37)19(31)14-17/h2-14,37H,15,32H2,1H3
InChIKeyYVIKAAHXLXKCPS-UHFFFAOYSA-N
XLogP5.33
TPSA98.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 55.33
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-(2-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-(2-methylphenyl)quinazolin-4-one (CID 137253690) is 2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-(2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-(2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-(2-methylphenyl)quinazolin-4-one is Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(F)c3)c3c(N)cccc32)nc2cccc(F)c2c1=O.
What is the InChIKey of 2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-(2-methylphenyl)quinazolin-4-one?
The InChIKey is YVIKAAHXLXKCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N5O2/c1-16-6-2-3-10-22(16)36-25(33-21-9-4-7-18(30)26(21)29(36)38)15-35-23-11-5-8-20(32)27(23)28(34-35)17-12-13-24(37)19(31)14-17/h2-14,37H,15,32H2,1H3.
What are the key properties of 2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-(2-methylphenyl)quinazolin-4-one?
2-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)indazol-1-yl]methyl]-5-fluoro-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 509.52 g/mol, XLogP of 5.33, 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-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 137253690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).