3-[2-(2,6-dichloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one

C18H15Cl2N3O4 — CID 133484561

IUPAC3-[2-(2,6-dichloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1cccc2c1CCN(c1c(Cl)cc([N+](=O)[O-])cc1Cl)C2
InChIInChI=1S/C18H15Cl2N3O4/c19-14-8-12(23(25)26)9-15(20)17(14)21-5-4-13-11(10-21)2-1-3-16(13)22-6-7-27-18(22)24/h1-3,8-9H,4-7,10H2
InChIKeyFWDTYHIFXGTDDJ-UHFFFAOYSA-N
MW408.24 g/mol
LogP4.42
Rot. Bonds3

About 3-[2-(2,6-dichloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one

3-[2-(2,6-dichloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one (PubChem CID 133484561) has the molecular formula C18H15Cl2N3O4 and a molecular weight of 408.24 g/mol. Its IUPAC name is 3-[2-(2,6-dichloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-(2,6-dichloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
PubChem CID133484561
Molecular FormulaC18H15Cl2N3O4
Molecular Weight408.24 g/mol
Exact Mass407.04
IUPAC Name3-[2-(2,6-dichloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1cccc2c1CCN(c1c(Cl)cc([N+](=O)[O-])cc1Cl)C2
InChIInChI=1S/C18H15Cl2N3O4/c19-14-8-12(23(25)26)9-15(20)17(14)21-5-4-13-11(10-21)2-1-3-16(13)22-6-7-27-18(22)24/h1-3,8-9H,4-7,10H2
InChIKeyFWDTYHIFXGTDDJ-UHFFFAOYSA-N
XLogP4.42
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-(2,6-dichloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

3-[2-(4-bromo-2-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 133325141
3-[2-(6-methyl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 75509881
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
2-fluoro-6-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]benzonitrile
CID 133325236
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
4-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]quinoline-2-carbonitrile
CID 133325125
3-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 133325170
5,6-dimethyl-3-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridazine-4-carbonitrile
CID 133325233
N-methyl-2-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide
CID 133325201
2-(2-chloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524511
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dichloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-(2,6-dichloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one (CID 133484561) is 3-[2-(2,6-dichloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-(2,6-dichloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-(2,6-dichloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one is O=C1OCCN1c1cccc2c1CCN(c1c(Cl)cc([N+](=O)[O-])cc1Cl)C2.
What is the InChIKey of 3-[2-(2,6-dichloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
The InChIKey is FWDTYHIFXGTDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O4/c19-14-8-12(23(25)26)9-15(20)17(14)21-5-4-13-11(10-21)2-1-3-16(13)22-6-7-27-18(22)24/h1-3,8-9H,4-7,10H2.
What are the key properties of 3-[2-(2,6-dichloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
3-[2-(2,6-dichloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one has a molecular weight of 408.24 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dichloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 133484561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).