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

C22H18ClFN2O3 — CID 108743362

IUPAC1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCc2c(noc2-c2ccc(F)cc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClFN2O3/c23-16-5-1-14(2-6-16)20(27)9-10-21(28)26-12-11-18-19(13-26)25-29-22(18)15-3-7-17(24)8-4-15/h1-8H,9-13H2
InChIKeyURRPFPDQLQAYGP-UHFFFAOYSA-N
MW412.85 g/mol
LogP4.68
Rot. Bonds5

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

1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butane-1,4-dione (PubChem CID 108743362) has the molecular formula C22H18ClFN2O3 and a molecular weight of 412.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butane-1,4-dione
PubChem CID108743362
Molecular FormulaC22H18ClFN2O3
Molecular Weight412.85 g/mol
Exact Mass412.10
IUPAC Name1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCc2c(noc2-c2ccc(F)cc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClFN2O3/c23-16-5-1-14(2-6-16)20(27)9-10-21(28)26-12-11-18-19(13-26)25-29-22(18)15-3-7-17(24)8-4-15/h1-8H,9-13H2
InChIKeyURRPFPDQLQAYGP-UHFFFAOYSA-N
XLogP4.68
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butane-1,4-dione with MolForge

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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
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]-(3,4-difluorophenyl)methanone
CID 108743531
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
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
(2-chloro-6-fluorophenyl)-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
CID 108743287
1-[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-2-naphthalen-1-ylethanone
CID 108743530
[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(2,3,6-trichlorophenyl)methanone
CID 108743393
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
[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 108810480
4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 108810253
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 1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butane-1,4-dione?
The IUPAC name of 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) is 1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butane-1,4-dione is O=C(CCC(=O)N1CCc2c(noc2-c2ccc(F)cc2)C1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butane-1,4-dione?
The InChIKey is URRPFPDQLQAYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O3/c23-16-5-1-14(2-6-16)20(27)9-10-21(28)26-12-11-18-19(13-26)25-29-22(18)15-3-7-17(24)8-4-15/h1-8H,9-13H2.
What are the key properties of 1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butane-1,4-dione?
1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butane-1,4-dione has a molecular weight of 412.85 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]butane-1,4-dione is sourced from PubChem (CID 108743362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).