4-[8-[[5-(3-chloro-4-fluorophenyl)-2-phenyl-1,3-oxazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C30H25ClFN3O5 — CID 66765618

IUPAC4-[8-[[5-(3-chloro-4-fluorophenyl)-2-phenyl-1,3-oxazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCN(Cc4nc(-c5ccccc5)oc4-c4ccc(F)c(Cl)c4)CC3)OC2=O)cc1
InChIInChI=1S/C30H25ClFN3O5/c31-23-16-21(8-11-24(23)32)26-25(33-27(39-26)19-4-2-1-3-5-19)17-34-14-12-30(13-15-34)18-35(29(38)40-30)22-9-6-20(7-10-22)28(36)37/h1-11,16H,12-15,17-18H2,(H,36,37)
InChIKeyIBLORGPXUFBDOZ-UHFFFAOYSA-N
MW562.00 g/mol
LogP6.49
Rot. Bonds6

About 4-[8-[[5-(3-chloro-4-fluorophenyl)-2-phenyl-1,3-oxazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[5-(3-chloro-4-fluorophenyl)-2-phenyl-1,3-oxazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 66765618) has the molecular formula C30H25ClFN3O5 and a molecular weight of 562.00 g/mol. Its IUPAC name is 4-[8-[[5-(3-chloro-4-fluorophenyl)-2-phenyl-1,3-oxazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[5-(3-chloro-4-fluorophenyl)-2-phenyl-1,3-oxazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID66765618
Molecular FormulaC30H25ClFN3O5
Molecular Weight562.00 g/mol
Exact Mass561.15
IUPAC Name4-[8-[[5-(3-chloro-4-fluorophenyl)-2-phenyl-1,3-oxazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCN(Cc4nc(-c5ccccc5)oc4-c4ccc(F)c(Cl)c4)CC3)OC2=O)cc1
InChIInChI=1S/C30H25ClFN3O5/c31-23-16-21(8-11-24(23)32)26-25(33-27(39-26)19-4-2-1-3-5-19)17-34-14-12-30(13-15-34)18-35(29(38)40-30)22-9-6-20(7-10-22)28(36)37/h1-11,16H,12-15,17-18H2,(H,36,37)
InChIKeyIBLORGPXUFBDOZ-UHFFFAOYSA-N
XLogP6.49
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.00
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[8-[[5-(3-chloro-4-fluorophenyl)-2-phenyl-1,3-oxazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid with MolForge

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Related Compounds

2-(4-(((2-(3-Chlorophenyl)-5-methyloxazol-4-yl)methyl)(methyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11698867
2-(3-Chloro-4-(((2-(3-chlorophenyl)-5-methyloxazol-4-yl)methyl)(ethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11713433
2-(4-(((2-(3-Chlorophenyl)-5-methyloxazol-4-yl)methyl)(2,2,2-trifluoroethyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11713676
2-(3-Chloro-4-(ethyl((5-methyl-2-(3-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)amino)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11721039
Methyl 5-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-oxo-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline-7-carboxylate
CID 3241791
[1-[[2-(3-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 16008063
4-[2-Oxo-8-[[2-phenyl-5-(2,4,5-trifluorophenyl)-1,3-oxazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765377
4-[8-[(2,5-Diphenyl-1,3-oxazol-4-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765438
4-[8-[[5-(3-Chloro-4-fluorophenyl)-2-cyclopropyl-1,3-oxazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 86766073
US9738655, Example 310
CID 121348778
4-(4-(2-Chlorophenyl)-2-phenyloxazol-5-yl)-N,N-diethylaniline
CID 3016995
Methyl 5-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carboxylate
CID 3242376

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[5-(3-chloro-4-fluorophenyl)-2-phenyl-1,3-oxazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[[5-(3-chloro-4-fluorophenyl)-2-phenyl-1,3-oxazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 66765618) is 4-[8-[[5-(3-chloro-4-fluorophenyl)-2-phenyl-1,3-oxazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[[5-(3-chloro-4-fluorophenyl)-2-phenyl-1,3-oxazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[[5-(3-chloro-4-fluorophenyl)-2-phenyl-1,3-oxazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is O=C(O)c1ccc(N2CC3(CCN(Cc4nc(-c5ccccc5)oc4-c4ccc(F)c(Cl)c4)CC3)OC2=O)cc1.
What is the InChIKey of 4-[8-[[5-(3-chloro-4-fluorophenyl)-2-phenyl-1,3-oxazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is IBLORGPXUFBDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFN3O5/c31-23-16-21(8-11-24(23)32)26-25(33-27(39-26)19-4-2-1-3-5-19)17-34-14-12-30(13-15-34)18-35(29(38)40-30)22-9-6-20(7-10-22)28(36)37/h1-11,16H,12-15,17-18H2,(H,36,37).
What are the key properties of 4-[8-[[5-(3-chloro-4-fluorophenyl)-2-phenyl-1,3-oxazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[5-(3-chloro-4-fluorophenyl)-2-phenyl-1,3-oxazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 562.00 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[5-(3-chloro-4-fluorophenyl)-2-phenyl-1,3-oxazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 66765618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).