(4R)-6-benzyl-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C22H20FN3O2 — CID 7201662

IUPAC(4R)-6-benzyl-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)N[C@H](c2ccc(F)cc2)C2=C1CN(Cc1ccccc1)C2=O
InChIInChI=1S/C22H20FN3O2/c1-2-12-26-18-14-25(13-15-6-4-3-5-7-15)21(27)19(18)20(24-22(26)28)16-8-10-17(23)11-9-16/h2-11,20H,1,12-14H2,(H,24,28)/t20-/m1/s1
InChIKeyDPDSDLUOJVQXKD-HXUWFJFHSA-N
MW377.42 g/mol
LogP3.37
Rot. Bonds5

About (4R)-6-benzyl-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4R)-6-benzyl-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7201662) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is (4R)-6-benzyl-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4R)-6-benzyl-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID7201662
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name(4R)-6-benzyl-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESC=CCN1C(=O)N[C@H](c2ccc(F)cc2)C2=C1CN(Cc1ccccc1)C2=O
InChIInChI=1S/C22H20FN3O2/c1-2-12-26-18-14-25(13-15-6-4-3-5-7-15)21(27)19(18)20(24-22(26)28)16-8-10-17(23)11-9-16/h2-11,20H,1,12-14H2,(H,24,28)/t20-/m1/s1
InChIKeyDPDSDLUOJVQXKD-HXUWFJFHSA-N
XLogP3.37
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-benzyl-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4R)-6-benzyl-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 7201662) is (4R)-6-benzyl-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4R)-6-benzyl-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4R)-6-benzyl-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)N[C@H](c2ccc(F)cc2)C2=C1CN(Cc1ccccc1)C2=O.
What is the InChIKey of (4R)-6-benzyl-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is DPDSDLUOJVQXKD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-2-12-26-18-14-25(13-15-6-4-3-5-7-15)21(27)19(18)20(24-22(26)28)16-8-10-17(23)11-9-16/h2-11,20H,1,12-14H2,(H,24,28)/t20-/m1/s1.
What are the key properties of (4R)-6-benzyl-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4R)-6-benzyl-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 377.42 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-benzyl-4-(4-fluorophenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7201662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).