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

C27H25ClFN3O5 — CID 86766073

IUPAC4-[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
SMILESO=C(O)c1ccc(N2CC3(CCN(Cc4nc(C5CC5)oc4-c4ccc(F)c(Cl)c4)CC3)OC2=O)cc1
InChIInChI=1S/C27H25ClFN3O5/c28-20-13-18(5-8-21(20)29)23-22(30-24(36-23)16-1-2-16)14-31-11-9-27(10-12-31)15-32(26(35)37-27)19-6-3-17(4-7-19)25(33)34/h3-8,13,16H,1-2,9-12,14-15H2,(H,33,34)
InChIKeyUSEWOFMMOMOCRQ-UHFFFAOYSA-N
MW525.96 g/mol
LogP5.70
Rot. Bonds6

About 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

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 (PubChem CID 86766073) has the molecular formula C27H25ClFN3O5 and a molecular weight of 525.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID86766073
Molecular FormulaC27H25ClFN3O5
Molecular Weight525.96 g/mol
Exact Mass525.15
IUPAC Name4-[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
SMILESO=C(O)c1ccc(N2CC3(CCN(Cc4nc(C5CC5)oc4-c4ccc(F)c(Cl)c4)CC3)OC2=O)cc1
InChIInChI=1S/C27H25ClFN3O5/c28-20-13-18(5-8-21(20)29)23-22(30-24(36-23)16-1-2-16)14-31-11-9-27(10-12-31)15-32(26(35)37-27)19-6-3-17(4-7-19)25(33)34/h3-8,13,16H,1-2,9-12,14-15H2,(H,33,34)
InChIKeyUSEWOFMMOMOCRQ-UHFFFAOYSA-N
XLogP5.70
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.96
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

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-phenyl-1,3-oxazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 66765618
[1-[[2-(3-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 5309641
2-[1-[[2-(3-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-methyl-2,3-dihydroindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11699054
8-[[5-(3-Chloro-4-fluorophenyl)-2-phenyl-1,3-oxazol-4-yl]methyl]-3-[4-(1,3,2-dioxazetidin-2-yl)cyclohexa-1,3-dien-1-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 68093148

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccc(N2CC3(CCN(Cc4nc(C5CC5)oc4-c4ccc(F)c(Cl)c4)CC3)OC2=O)cc1.
What is the InChIKey of 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?
The InChIKey is USEWOFMMOMOCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O5/c28-20-13-18(5-8-21(20)29)23-22(30-24(36-23)16-1-2-16)14-31-11-9-27(10-12-31)15-32(26(35)37-27)19-6-3-17(4-7-19)25(33)34/h3-8,13,16H,1-2,9-12,14-15H2,(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 525.96 g/mol, XLogP of 5.70, 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-cyclopropyl-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 86766073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).