(4aS,8aS)-2-(4-fluorophenyl)-6-(2-phenylacetyl)-3,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one

C21H20FN3O2 — CID 87054874

IUPAC(4aS,8aS)-2-(4-fluorophenyl)-6-(2-phenylacetyl)-3,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=C1NC(c2ccc(F)cc2)=N[C@H]2CCN(C(=O)Cc3ccccc3)C[C@H]12
InChIInChI=1S/C21H20FN3O2/c22-16-8-6-15(7-9-16)20-23-18-10-11-25(13-17(18)21(27)24-20)19(26)12-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H,23,24,27)/t17-,18-/m0/s1
InChIKeyWPUOHYHDTFFIJL-ROUUACIJSA-N
MW365.41 g/mol
LogP2.16
Rot. Bonds3

About (4aS,8aS)-2-(4-fluorophenyl)-6-(2-phenylacetyl)-3,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one

(4aS,8aS)-2-(4-fluorophenyl)-6-(2-phenylacetyl)-3,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 87054874) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is (4aS,8aS)-2-(4-fluorophenyl)-6-(2-phenylacetyl)-3,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(4aS,8aS)-2-(4-fluorophenyl)-6-(2-phenylacetyl)-3,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID87054874
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name(4aS,8aS)-2-(4-fluorophenyl)-6-(2-phenylacetyl)-3,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=C1NC(c2ccc(F)cc2)=N[C@H]2CCN(C(=O)Cc3ccccc3)C[C@H]12
InChIInChI=1S/C21H20FN3O2/c22-16-8-6-15(7-9-16)20-23-18-10-11-25(13-17(18)21(27)24-20)19(26)12-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H,23,24,27)/t17-,18-/m0/s1
InChIKeyWPUOHYHDTFFIJL-ROUUACIJSA-N
XLogP2.16
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-(4-fluorophenyl)-6-(2-phenylacetyl)-3,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of (4aS,8aS)-2-(4-fluorophenyl)-6-(2-phenylacetyl)-3,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one (CID 87054874) is (4aS,8aS)-2-(4-fluorophenyl)-6-(2-phenylacetyl)-3,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for (4aS,8aS)-2-(4-fluorophenyl)-6-(2-phenylacetyl)-3,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for (4aS,8aS)-2-(4-fluorophenyl)-6-(2-phenylacetyl)-3,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one is O=C1NC(c2ccc(F)cc2)=N[C@H]2CCN(C(=O)Cc3ccccc3)C[C@H]12.
What is the InChIKey of (4aS,8aS)-2-(4-fluorophenyl)-6-(2-phenylacetyl)-3,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is WPUOHYHDTFFIJL-ROUUACIJSA-N. The full InChI is InChI=1S/C21H20FN3O2/c22-16-8-6-15(7-9-16)20-23-18-10-11-25(13-17(18)21(27)24-20)19(26)12-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H,23,24,27)/t17-,18-/m0/s1.
What are the key properties of (4aS,8aS)-2-(4-fluorophenyl)-6-(2-phenylacetyl)-3,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one?
(4aS,8aS)-2-(4-fluorophenyl)-6-(2-phenylacetyl)-3,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 365.41 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-(4-fluorophenyl)-6-(2-phenylacetyl)-3,4a,5,7,8,8a-hexahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 87054874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).