1-(5-bromo-2-pyridinyl)-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one

C17H16BrFN2O2 — CID 158989043

IUPAC1-(5-bromo-2-pyridinyl)-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cc(F)cc(CC2CCN(c3ccc(Br)cn3)C2=O)c1
InChIInChI=1S/C17H16BrFN2O2/c1-23-15-8-11(7-14(19)9-15)6-12-4-5-21(17(12)22)16-3-2-13(18)10-20-16/h2-3,7-10,12H,4-6H2,1H3
InChIKeyZYYMMWBLCDWOBP-UHFFFAOYSA-N
MW379.23 g/mol
LogP3.59
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one

1-(5-bromo-2-pyridinyl)-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 158989043) has the molecular formula C17H16BrFN2O2 and a molecular weight of 379.23 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID158989043
Molecular FormulaC17H16BrFN2O2
Molecular Weight379.23 g/mol
Exact Mass378.04
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1cc(F)cc(CC2CCN(c3ccc(Br)cn3)C2=O)c1
InChIInChI=1S/C17H16BrFN2O2/c1-23-15-8-11(7-14(19)9-15)6-12-4-5-21(17(12)22)16-3-2-13(18)10-20-16/h2-3,7-10,12H,4-6H2,1H3
InChIKeyZYYMMWBLCDWOBP-UHFFFAOYSA-N
XLogP3.59
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one (CID 158989043) is 1-(5-bromo-2-pyridinyl)-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one is COc1cc(F)cc(CC2CCN(c3ccc(Br)cn3)C2=O)c1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is ZYYMMWBLCDWOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O2/c1-23-15-8-11(7-14(19)9-15)6-12-4-5-21(17(12)22)16-3-2-13(18)10-20-16/h2-3,7-10,12H,4-6H2,1H3.
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one?
1-(5-bromo-2-pyridinyl)-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 379.23 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 158989043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).