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

C31H32F2N2O6 — CID 56848072

IUPAC4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-fluorobenzoic acid
SMILESCCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2F)C(=O)O3)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C31H32F2N2O6/c1-3-39-26-15-20(16-27(40-4-2)28(26)21-5-8-23(32)9-6-21)18-34-13-11-31(12-14-34)19-35(30(38)41-31)25-10-7-22(29(36)37)17-24(25)33/h5-10,15-17H,3-4,11-14,18-19H2,1-2H3,(H,36,37)
InChIKeyFOBKWUZUUKOGAT-UHFFFAOYSA-N
MW566.60 g/mol
LogP6.12
Rot. Bonds9

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

4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-fluorobenzoic acid (PubChem CID 56848072) has the molecular formula C31H32F2N2O6 and a molecular weight of 566.60 g/mol. Its IUPAC name is 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-fluorobenzoic acid
PubChem CID56848072
Molecular FormulaC31H32F2N2O6
Molecular Weight566.60 g/mol
Exact Mass566.22
IUPAC Name4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-fluorobenzoic acid
SMILESCCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2F)C(=O)O3)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C31H32F2N2O6/c1-3-39-26-15-20(16-27(40-4-2)28(26)21-5-8-23(32)9-6-21)18-34-13-11-31(12-14-34)19-35(30(38)41-31)25-10-7-22(29(36)37)17-24(25)33/h5-10,15-17H,3-4,11-14,18-19H2,1-2H3,(H,36,37)
InChIKeyFOBKWUZUUKOGAT-UHFFFAOYSA-N
XLogP6.12
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-fluorobenzoic acid (CID 56848072) is 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-fluorobenzoic acid is CCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2F)C(=O)O3)cc(OCC)c1-c1ccc(F)cc1.
What is the InChIKey of 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-fluorobenzoic acid?
The InChIKey is FOBKWUZUUKOGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N2O6/c1-3-39-26-15-20(16-27(40-4-2)28(26)21-5-8-23(32)9-6-21)18-34-13-11-31(12-14-34)19-35(30(38)41-31)25-10-7-22(29(36)37)17-24(25)33/h5-10,15-17H,3-4,11-14,18-19H2,1-2H3,(H,36,37).
What are the key properties of 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-fluorobenzoic acid?
4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-fluorobenzoic acid has a molecular weight of 566.60 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 56848072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).