2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one

C28H27F2N3O3 — CID 143175071

IUPAC2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one
SMILESO=c1c2cc(-c3cccc(F)c3)ccc2nc(-c2ccc(OCCO)cc2F)n1CC1CCCNC1
InChIInChI=1S/C28H27F2N3O3/c29-21-5-1-4-19(13-21)20-6-9-26-24(14-20)28(35)33(17-18-3-2-10-31-16-18)27(32-26)23-8-7-22(15-25(23)30)36-12-11-34/h1,4-9,13-15,18,31,34H,2-3,10-12,16-17H2
InChIKeyFRAQIQUPRZCZHE-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.38
Rot. Bonds7

About 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one

2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one (PubChem CID 143175071) has the molecular formula C28H27F2N3O3 and a molecular weight of 491.54 g/mol. Its IUPAC name is 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one
PubChem CID143175071
Molecular FormulaC28H27F2N3O3
Molecular Weight491.54 g/mol
Exact Mass491.20
IUPAC Name2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one
SMILESO=c1c2cc(-c3cccc(F)c3)ccc2nc(-c2ccc(OCCO)cc2F)n1CC1CCCNC1
InChIInChI=1S/C28H27F2N3O3/c29-21-5-1-4-19(13-21)20-6-9-26-24(14-20)28(35)33(17-18-3-2-10-31-16-18)27(32-26)23-8-7-22(15-25(23)30)36-12-11-34/h1,4-9,13-15,18,31,34H,2-3,10-12,16-17H2
InChIKeyFRAQIQUPRZCZHE-UHFFFAOYSA-N
XLogP4.38
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one?
The IUPAC name of 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one (CID 143175071) is 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one?
The canonical SMILES for 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one is O=c1c2cc(-c3cccc(F)c3)ccc2nc(-c2ccc(OCCO)cc2F)n1CC1CCCNC1.
What is the InChIKey of 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one?
The InChIKey is FRAQIQUPRZCZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O3/c29-21-5-1-4-19(13-21)20-6-9-26-24(14-20)28(35)33(17-18-3-2-10-31-16-18)27(32-26)23-8-7-22(15-25(23)30)36-12-11-34/h1,4-9,13-15,18,31,34H,2-3,10-12,16-17H2.
What are the key properties of 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one?
2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one has a molecular weight of 491.54 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(2-hydroxyethoxy)phenyl]-6-(3-fluorophenyl)-3-(piperidin-3-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 143175071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).