4-(bromomethyl)-1-(2-isoquinolin-3-ylethyl)pyrrolidin-2-one

C16H17BrN2O — CID 168504997

IUPAC4-(bromomethyl)-1-(2-isoquinolin-3-ylethyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1CCc1cc2ccccc2cn1
InChIInChI=1S/C16H17BrN2O/c17-9-12-7-16(20)19(11-12)6-5-15-8-13-3-1-2-4-14(13)10-18-15/h1-4,8,10,12H,5-7,9,11H2
InChIKeyFENPNYUFHUBCQC-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.02
Rot. Bonds4

About 4-(bromomethyl)-1-(2-isoquinolin-3-ylethyl)pyrrolidin-2-one

4-(bromomethyl)-1-(2-isoquinolin-3-ylethyl)pyrrolidin-2-one (PubChem CID 168504997) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(2-isoquinolin-3-ylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(2-isoquinolin-3-ylethyl)pyrrolidin-2-one
PubChem CID168504997
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name4-(bromomethyl)-1-(2-isoquinolin-3-ylethyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1CCc1cc2ccccc2cn1
InChIInChI=1S/C16H17BrN2O/c17-9-12-7-16(20)19(11-12)6-5-15-8-13-3-1-2-4-14(13)10-18-15/h1-4,8,10,12H,5-7,9,11H2
InChIKeyFENPNYUFHUBCQC-UHFFFAOYSA-N
XLogP3.02
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(2-isoquinolin-3-ylethyl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(2-isoquinolin-3-ylethyl)pyrrolidin-2-one (CID 168504997) is 4-(bromomethyl)-1-(2-isoquinolin-3-ylethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(2-isoquinolin-3-ylethyl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(2-isoquinolin-3-ylethyl)pyrrolidin-2-one is O=C1CC(CBr)CN1CCc1cc2ccccc2cn1.
What is the InChIKey of 4-(bromomethyl)-1-(2-isoquinolin-3-ylethyl)pyrrolidin-2-one?
The InChIKey is FENPNYUFHUBCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c17-9-12-7-16(20)19(11-12)6-5-15-8-13-3-1-2-4-14(13)10-18-15/h1-4,8,10,12H,5-7,9,11H2.
What are the key properties of 4-(bromomethyl)-1-(2-isoquinolin-3-ylethyl)pyrrolidin-2-one?
4-(bromomethyl)-1-(2-isoquinolin-3-ylethyl)pyrrolidin-2-one has a molecular weight of 333.23 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(2-isoquinolin-3-ylethyl)pyrrolidin-2-one is sourced from PubChem (CID 168504997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).