3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one

C21H21FN2O2 — CID 135964371

IUPAC3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one
SMILESO=C1C2CCCC2N=C(c2ccccc2O)N1CCc1cccc(F)c1
InChIInChI=1S/C21H21FN2O2/c22-15-6-3-5-14(13-15)11-12-24-20(17-7-1-2-10-19(17)25)23-18-9-4-8-16(18)21(24)26/h1-3,5-7,10,13,16,18,25H,4,8-9,11-12H2
InChIKeyRVUYYDYEDLCXFG-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.53
Rot. Bonds4

About 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one

3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one (PubChem CID 135964371) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one
PubChem CID135964371
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one
SMILESO=C1C2CCCC2N=C(c2ccccc2O)N1CCc1cccc(F)c1
InChIInChI=1S/C21H21FN2O2/c22-15-6-3-5-14(13-15)11-12-24-20(17-7-1-2-10-19(17)25)23-18-9-4-8-16(18)21(24)26/h1-3,5-7,10,13,16,18,25H,4,8-9,11-12H2
InChIKeyRVUYYDYEDLCXFG-UHFFFAOYSA-N
XLogP3.53
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-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-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
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
2-(2-hydroxyphenyl)-3-(2-phenylethyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one
CID 135964370
2-(2-Hydroxy-phenyl)-3-phenethyl-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one
CID 135964374
3-[2-(3-Fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-4a,5,6,7,8,8a-hexahydro-3H-quinazolin-4-one
CID 135964376

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one?
The IUPAC name of 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one (CID 135964371) is 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one is O=C1C2CCCC2N=C(c2ccccc2O)N1CCc1cccc(F)c1.
What is the InChIKey of 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one?
The InChIKey is RVUYYDYEDLCXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c22-15-6-3-5-14(13-15)11-12-24-20(17-7-1-2-10-19(17)25)23-18-9-4-8-16(18)21(24)26/h1-3,5-7,10,13,16,18,25H,4,8-9,11-12H2.
What are the key properties of 3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one?
3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one has a molecular weight of 352.41 g/mol, XLogP of 3.53, 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)-5,6,7,7a-tetrahydro-4aH-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 135964371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).