2-[2-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione

C22H15ClN4O6 — CID 108743420

IUPAC2-[2-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1CCc2c(noc2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H15ClN4O6/c23-13-6-4-12(5-7-13)20-14-8-9-25(10-16(14)24-33-20)18(28)11-26-21(29)15-2-1-3-17(27(31)32)19(15)22(26)30/h1-7H,8-11H2
InChIKeyIGJFGVKFVPDTDB-UHFFFAOYSA-N
MW466.84 g/mol
LogP3.08
Rot. Bonds4

About 2-[2-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione

2-[2-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione (PubChem CID 108743420) has the molecular formula C22H15ClN4O6 and a molecular weight of 466.84 g/mol. Its IUPAC name is 2-[2-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
PubChem CID108743420
Molecular FormulaC22H15ClN4O6
Molecular Weight466.84 g/mol
Exact Mass466.07
IUPAC Name2-[2-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1CCc2c(noc2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H15ClN4O6/c23-13-6-4-12(5-7-13)20-14-8-9-25(10-16(14)24-33-20)18(28)11-26-21(29)15-2-1-3-17(27(31)32)19(15)22(26)30/h1-7H,8-11H2
InChIKeyIGJFGVKFVPDTDB-UHFFFAOYSA-N
XLogP3.08
TPSA126.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.84
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-6-oxohexyl]isoindole-1,3-dione
CID 108765779
1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-naphthalen-1-ylethanone
CID 108743530
(4-chloro-2-nitrophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
CID 108743375
2-[4-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-4-nitroisoindole-1,3-dione
CID 108725827
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 2059895
3-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridine-6-carbonyl]-1H-pyridazin-6-one
CID 108743396
1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenoxy)ethanone
CID 108727085
2-chloro-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone
CID 108743296
2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 9152997
1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-4-(2-methylphenoxy)butan-1-one
CID 108765848
[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(3,4-difluorophenyl)methanone
CID 108743531
1-[2-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]-2,6-dimethylpyridin-4-one
CID 108811599

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione (CID 108743420) is 2-[2-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione is O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1CCc2c(noc2-c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[2-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The InChIKey is IGJFGVKFVPDTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O6/c23-13-6-4-12(5-7-13)20-14-8-9-25(10-16(14)24-33-20)18(28)11-26-21(29)15-2-1-3-17(27(31)32)19(15)22(26)30/h1-7H,8-11H2.
What are the key properties of 2-[2-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione?
2-[2-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione has a molecular weight of 466.84 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 108743420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).