3-[2-(4-bromo-2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one

C18H16BrN3O4 — CID 133325141

IUPAC3-[2-(4-bromo-2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1cccc2c1CCN(c1ccc(Br)cc1[N+](=O)[O-])C2
InChIInChI=1S/C18H16BrN3O4/c19-13-4-5-16(17(10-13)22(24)25)20-7-6-14-12(11-20)2-1-3-15(14)21-8-9-26-18(21)23/h1-5,10H,6-9,11H2
InChIKeyPXPYGWMLJPFCIC-UHFFFAOYSA-N
MW418.25 g/mol
LogP3.88
Rot. Bonds3

About 3-[2-(4-bromo-2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one

3-[2-(4-bromo-2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one (PubChem CID 133325141) has the molecular formula C18H16BrN3O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is 3-[2-(4-bromo-2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-(4-bromo-2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
PubChem CID133325141
Molecular FormulaC18H16BrN3O4
Molecular Weight418.25 g/mol
Exact Mass417.03
IUPAC Name3-[2-(4-bromo-2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1cccc2c1CCN(c1ccc(Br)cc1[N+](=O)[O-])C2
InChIInChI=1S/C18H16BrN3O4/c19-13-4-5-16(17(10-13)22(24)25)20-7-6-14-12(11-20)2-1-3-15(14)21-8-9-26-18(21)23/h1-5,10H,6-9,11H2
InChIKeyPXPYGWMLJPFCIC-UHFFFAOYSA-N
XLogP3.88
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-(4-bromo-2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-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

3-[2-(2,6-dichloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 133484561
2-fluoro-6-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]benzonitrile
CID 133325236
1-(4-bromo-2-nitrophenyl)piperidin-4-one
CID 24709544
3-[2-(6-methyl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 75509881
4-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]quinoline-2-carbonitrile
CID 133325125
3-[2-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 133325127
3-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 133325170
5-chloro-6-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide
CID 133325177
4-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]quinoline-3-carbonitrile
CID 133325259
5-methoxy-2-(4-methyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133450332
3-[2-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 133325272
5,6-dimethyl-3-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridazine-4-carbonitrile
CID 133325233

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromo-2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-(4-bromo-2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one (CID 133325141) is 3-[2-(4-bromo-2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-(4-bromo-2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-(4-bromo-2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one is O=C1OCCN1c1cccc2c1CCN(c1ccc(Br)cc1[N+](=O)[O-])C2.
What is the InChIKey of 3-[2-(4-bromo-2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
The InChIKey is PXPYGWMLJPFCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O4/c19-13-4-5-16(17(10-13)22(24)25)20-7-6-14-12(11-20)2-1-3-15(14)21-8-9-26-18(21)23/h1-5,10H,6-9,11H2.
What are the key properties of 3-[2-(4-bromo-2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
3-[2-(4-bromo-2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one has a molecular weight of 418.25 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromo-2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 133325141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).