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

C26H24ClN3O4 — CID 108765779

IUPAC2-[6-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-6-oxohexyl]isoindole-1,3-dione
SMILESO=C(CCCCCN1C(=O)c2ccccc2C1=O)N1CCc2c(noc2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H24ClN3O4/c27-18-11-9-17(10-12-18)24-21-13-15-29(16-22(21)28-34-24)23(31)8-2-1-5-14-30-25(32)19-6-3-4-7-20(19)26(30)33/h3-4,6-7,9-12H,1-2,5,8,13-16H2
InChIKeyNFPFNWKXWZMWPF-UHFFFAOYSA-N
MW477.95 g/mol
LogP4.74
Rot. Bonds7

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

2-[6-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-6-oxohexyl]isoindole-1,3-dione (PubChem CID 108765779) has the molecular formula C26H24ClN3O4 and a molecular weight of 477.95 g/mol. Its IUPAC name is 2-[6-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-6-oxohexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-6-oxohexyl]isoindole-1,3-dione
PubChem CID108765779
Molecular FormulaC26H24ClN3O4
Molecular Weight477.95 g/mol
Exact Mass477.15
IUPAC Name2-[6-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-6-oxohexyl]isoindole-1,3-dione
SMILESO=C(CCCCCN1C(=O)c2ccccc2C1=O)N1CCc2c(noc2-c2ccc(Cl)cc2)C1
InChIInChI=1S/C26H24ClN3O4/c27-18-11-9-17(10-12-18)24-21-13-15-29(16-22(21)28-34-24)23(31)8-2-1-5-14-30-25(32)19-6-3-4-7-20(19)26(30)33/h3-4,6-7,9-12H,1-2,5,8,13-16H2
InChIKeyNFPFNWKXWZMWPF-UHFFFAOYSA-N
XLogP4.74
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 108743467
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
1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-naphthalen-1-ylethanone
CID 108743530
1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butane-1,4-dione
CID 108743362
2-[4-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108750173
1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-4-(4-ethylphenoxy)butan-1-one
CID 108765849
2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 19325444
2-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 55488822
2-chloro-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]ethanone
CID 108743296
[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(2,3,6-trichlorophenyl)methanone
CID 108743393
[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(3,4-difluorophenyl)methanone
CID 108743531
methyl 4-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate
CID 108727106

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-6-oxohexyl]isoindole-1,3-dione?
The IUPAC name of 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) is 2-[6-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-6-oxohexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-6-oxohexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-6-oxohexyl]isoindole-1,3-dione is O=C(CCCCCN1C(=O)c2ccccc2C1=O)N1CCc2c(noc2-c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[6-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-6-oxohexyl]isoindole-1,3-dione?
The InChIKey is NFPFNWKXWZMWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O4/c27-18-11-9-17(10-12-18)24-21-13-15-29(16-22(21)28-34-24)23(31)8-2-1-5-14-30-25(32)19-6-3-4-7-20(19)26(30)33/h3-4,6-7,9-12H,1-2,5,8,13-16H2.
What are the key properties of 2-[6-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-6-oxohexyl]isoindole-1,3-dione?
2-[6-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-6-oxohexyl]isoindole-1,3-dione has a molecular weight of 477.95 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-6-oxohexyl]isoindole-1,3-dione is sourced from PubChem (CID 108765779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).