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

C24H19FN4O6 — CID 108727151

IUPAC2-[4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CCc2noc(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C24H19FN4O6/c25-15-5-3-14(4-6-15)22-19-13-27(11-9-20(19)26-35-22)21(30)2-1-10-28-23(31)17-8-7-16(29(33)34)12-18(17)24(28)32/h3-8,12H,1-2,9-11,13H2
InChIKeyRZYHLPKGZJJCMI-UHFFFAOYSA-N
MW478.44 g/mol
LogP3.35
Rot. Bonds6

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

2-[4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione (PubChem CID 108727151) has the molecular formula C24H19FN4O6 and a molecular weight of 478.44 g/mol. Its IUPAC name is 2-[4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione
PubChem CID108727151
Molecular FormulaC24H19FN4O6
Molecular Weight478.44 g/mol
Exact Mass478.13
IUPAC Name2-[4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CCc2noc(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C24H19FN4O6/c25-15-5-3-14(4-6-15)22-19-13-27(11-9-20(19)26-35-22)21(30)2-1-10-28-23(31)17-8-7-16(29(33)34)12-18(17)24(28)32/h3-8,12H,1-2,9-11,13H2
InChIKeyRZYHLPKGZJJCMI-UHFFFAOYSA-N
XLogP3.35
TPSA126.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 53.35
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

(E)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 108727115
2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108569655
2-[4-(4-butanoylpiperazin-1-yl)-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108569651
2-(4-fluorophenyl)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]ethanone
CID 108751170
methyl 4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate
CID 108727269
5-nitro-2-[4-oxo-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione
CID 108932514
[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(4-nitrophenyl)methanone
CID 108765596
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)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(4-nitrophenoxy)ethanone
CID 108727085
[4-(dimethylamino)-3-nitrophenyl]-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone
CID 108727141
2-chloro-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 108727198
prop-2-enyl 4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 108569661

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione (CID 108727151) is 2-[4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione is O=C(CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CCc2noc(-c3ccc(F)cc3)c2C1.
What is the InChIKey of 2-[4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione?
The InChIKey is RZYHLPKGZJJCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O6/c25-15-5-3-14(4-6-15)22-19-13-27(11-9-20(19)26-35-22)21(30)2-1-10-28-23(31)17-8-7-16(29(33)34)12-18(17)24(28)32/h3-8,12H,1-2,9-11,13H2.
What are the key properties of 2-[4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione?
2-[4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione has a molecular weight of 478.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 108727151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).