3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydroquinazolin-4-one

C22H23FN2O2 — CID 135964376

IUPAC3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydroquinazolin-4-one
SMILESO=C1C2CCCCC2N=C(c2ccccc2O)N1CCc1cccc(F)c1
InChIInChI=1S/C22H23FN2O2/c23-16-7-5-6-15(14-16)12-13-25-21(18-9-2-4-11-20(18)26)24-19-10-3-1-8-17(19)22(25)27/h2,4-7,9,11,14,17,19,26H,1,3,8,10,12-13H2
InChIKeyZUJOBRTTXXDEKQ-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.92
Rot. Bonds4

About 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydroquinazolin-4-one

3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydroquinazolin-4-one (PubChem CID 135964376) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydroquinazolin-4-one
PubChem CID135964376
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydroquinazolin-4-one
SMILESO=C1C2CCCCC2N=C(c2ccccc2O)N1CCc1cccc(F)c1
InChIInChI=1S/C22H23FN2O2/c23-16-7-5-6-15(14-16)12-13-25-21(18-9-2-4-11-20(18)26)24-19-10-3-1-8-17(19)22(25)27/h2,4-7,9,11,14,17,19,26H,1,3,8,10,12-13H2
InChIKeyZUJOBRTTXXDEKQ-UHFFFAOYSA-N
XLogP3.92
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydroquinazolin-4-one with MolForge

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Related Compounds

2-methyl-3-phenethyl-3H-pyrimidin-4-one
CID 135515453
5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one
CID 136334632
2-(2-hydroxyphenyl)-3-phenethylquinazolin-4(3H)-one
CID 135418418
2-(2-Hydroxy-phenyl)-5,6-dimethyl-3-phenethyl-3H-pyrimidin-4-one
CID 135422953
3-[2-(3-Fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-6-methyl-5-propyl-3H-pyrimidin-4-one
CID 135423282
3-[2-(3-Fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-5-isopropyl-6-methyl-3H-pyrimidin-4-one
CID 135430131
5-Ethyl-2-(2-hydroxy-phenyl)-6-methyl-3-phenethyl-3H-pyrimidin-4-one
CID 135454814
6-Fluoro-3-[2-(3-fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-3H-quinazolin-4-one
CID 135492578
5-Cyclopropyl-3-[2-(3-fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-6-methyl-3H-pyrimidin-4-one
CID 135508434
2-(2-Hydroxy-phenyl)-5-methyl-3-phenethyl-6-trifluoromethyl-3H-pyrimidin-4-one
CID 135537654
3-[2-(3-Fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-5,6-dimethyl-3H-pyrimidin-4-one
CID 135540474
6-Fluoro-2-(2-hydroxy-phenyl)-3-phenethyl-3H-quinazolin-4-one
CID 135543644

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydroquinazolin-4-one?
The IUPAC name of 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydroquinazolin-4-one (CID 135964376) is 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydroquinazolin-4-one.
What is the SMILES notation for 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydroquinazolin-4-one?
The canonical SMILES for 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydroquinazolin-4-one is O=C1C2CCCCC2N=C(c2ccccc2O)N1CCc1cccc(F)c1.
What is the InChIKey of 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydroquinazolin-4-one?
The InChIKey is ZUJOBRTTXXDEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2/c23-16-7-5-6-15(14-16)12-13-25-21(18-9-2-4-11-20(18)26)24-19-10-3-1-8-17(19)22(25)27/h2,4-7,9,11,14,17,19,26H,1,3,8,10,12-13H2.
What are the key properties of 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydroquinazolin-4-one?
3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydroquinazolin-4-one has a molecular weight of 366.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydroquinazolin-4-one is sourced from PubChem (CID 135964376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).