1-[(4-fluorophenyl)methyl]-3-[(3-methylimidazol-4-yl)methylamino]pyrrolidin-2-one

C16H19FN4O — CID 122145629

IUPAC1-[(4-fluorophenyl)methyl]-3-[(3-methylimidazol-4-yl)methylamino]pyrrolidin-2-one
SMILESCn1cncc1CNC1CCN(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C16H19FN4O/c1-20-11-18-8-14(20)9-19-15-6-7-21(16(15)22)10-12-2-4-13(17)5-3-12/h2-5,8,11,15,19H,6-7,9-10H2,1H3
InChIKeyXMEDNJLTDXSMTB-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.45
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-[(3-methylimidazol-4-yl)methylamino]pyrrolidin-2-one

1-[(4-fluorophenyl)methyl]-3-[(3-methylimidazol-4-yl)methylamino]pyrrolidin-2-one (PubChem CID 122145629) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(3-methylimidazol-4-yl)methylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(3-methylimidazol-4-yl)methylamino]pyrrolidin-2-one
PubChem CID122145629
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(3-methylimidazol-4-yl)methylamino]pyrrolidin-2-one
SMILESCn1cncc1CNC1CCN(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C16H19FN4O/c1-20-11-18-8-14(20)9-19-15-6-7-21(16(15)22)10-12-2-4-13(17)5-3-12/h2-5,8,11,15,19H,6-7,9-10H2,1H3
InChIKeyXMEDNJLTDXSMTB-UHFFFAOYSA-N
XLogP1.45
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(3-methylimidazol-4-yl)methylamino]pyrrolidin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(3-methylimidazol-4-yl)methylamino]pyrrolidin-2-one (CID 122145629) is 1-[(4-fluorophenyl)methyl]-3-[(3-methylimidazol-4-yl)methylamino]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(3-methylimidazol-4-yl)methylamino]pyrrolidin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(3-methylimidazol-4-yl)methylamino]pyrrolidin-2-one is Cn1cncc1CNC1CCN(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(3-methylimidazol-4-yl)methylamino]pyrrolidin-2-one?
The InChIKey is XMEDNJLTDXSMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O/c1-20-11-18-8-14(20)9-19-15-6-7-21(16(15)22)10-12-2-4-13(17)5-3-12/h2-5,8,11,15,19H,6-7,9-10H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(3-methylimidazol-4-yl)methylamino]pyrrolidin-2-one?
1-[(4-fluorophenyl)methyl]-3-[(3-methylimidazol-4-yl)methylamino]pyrrolidin-2-one has a molecular weight of 302.35 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(3-methylimidazol-4-yl)methylamino]pyrrolidin-2-one is sourced from PubChem (CID 122145629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).