4-(azidomethyl)-1-(4-bromoisoquinolin-1-yl)pyrrolidin-2-one

C14H12BrN5O — CID 168657621

IUPAC4-(azidomethyl)-1-(4-bromoisoquinolin-1-yl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ncc(Br)c3ccccc23)C1
InChIInChI=1S/C14H12BrN5O/c15-12-7-17-14(11-4-2-1-3-10(11)12)20-8-9(5-13(20)21)6-18-19-16/h1-4,7,9H,5-6,8H2
InChIKeyLNGHXTDRAWFWGF-UHFFFAOYSA-N
MW346.19 g/mol
LogP3.66
Rot. Bonds3

About 4-(azidomethyl)-1-(4-bromoisoquinolin-1-yl)pyrrolidin-2-one

4-(azidomethyl)-1-(4-bromoisoquinolin-1-yl)pyrrolidin-2-one (PubChem CID 168657621) has the molecular formula C14H12BrN5O and a molecular weight of 346.19 g/mol. Its IUPAC name is 4-(azidomethyl)-1-(4-bromoisoquinolin-1-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-(4-bromoisoquinolin-1-yl)pyrrolidin-2-one
PubChem CID168657621
Molecular FormulaC14H12BrN5O
Molecular Weight346.19 g/mol
Exact Mass345.02
IUPAC Name4-(azidomethyl)-1-(4-bromoisoquinolin-1-yl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2ncc(Br)c3ccccc23)C1
InChIInChI=1S/C14H12BrN5O/c15-12-7-17-14(11-4-2-1-3-10(11)12)20-8-9(5-13(20)21)6-18-19-16/h1-4,7,9H,5-6,8H2
InChIKeyLNGHXTDRAWFWGF-UHFFFAOYSA-N
XLogP3.66
TPSA81.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-(azidomethyl)-1-(4-bromoisoquinolin-1-yl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(azidomethyl)-1-quinazolin-4-ylpyrrolidin-2-one
CID 168658636
1-(3-amino-2-pyridinyl)-4-(azidomethyl)pyrrolidin-2-one
CID 168658459
4-(azidomethyl)-1-(5-bromo-4-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168656638
methyl 6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-3-carboxylate
CID 168656334
4-(azidomethyl)-1-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidin-2-one
CID 168657546
4-(azidomethyl)-1-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]pyrrolidin-2-one
CID 168656998
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168658114
4-(azidomethyl)-1-[5-bromo-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
CID 168657860
4-(azidomethyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 168656777
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-1H-quinolin-4-one
CID 168658580
4-(azidomethyl)-1-(2-methylquinolin-4-yl)pyrrolidin-2-one
CID 168657014
4-(azidomethyl)-1-(1,10-phenanthrolin-5-yl)pyrrolidin-2-one
CID 168658182

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-(4-bromoisoquinolin-1-yl)pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-(4-bromoisoquinolin-1-yl)pyrrolidin-2-one (CID 168657621) is 4-(azidomethyl)-1-(4-bromoisoquinolin-1-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-(4-bromoisoquinolin-1-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-(4-bromoisoquinolin-1-yl)pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(c2ncc(Br)c3ccccc23)C1.
What is the InChIKey of 4-(azidomethyl)-1-(4-bromoisoquinolin-1-yl)pyrrolidin-2-one?
The InChIKey is LNGHXTDRAWFWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5O/c15-12-7-17-14(11-4-2-1-3-10(11)12)20-8-9(5-13(20)21)6-18-19-16/h1-4,7,9H,5-6,8H2.
What are the key properties of 4-(azidomethyl)-1-(4-bromoisoquinolin-1-yl)pyrrolidin-2-one?
4-(azidomethyl)-1-(4-bromoisoquinolin-1-yl)pyrrolidin-2-one has a molecular weight of 346.19 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-(4-bromoisoquinolin-1-yl)pyrrolidin-2-one is sourced from PubChem (CID 168657621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).