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

C32H35FN2O7 — CID 56832524

IUPAC4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-2-methoxybenzoic acid
SMILESCCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)c(OC)c2)C(=O)O3)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C32H35FN2O7/c1-4-40-27-16-21(17-28(41-5-2)29(27)22-6-8-23(33)9-7-22)19-34-14-12-32(13-15-34)20-35(31(38)42-32)24-10-11-25(30(36)37)26(18-24)39-3/h6-11,16-18H,4-5,12-15,19-20H2,1-3H3,(H,36,37)
InChIKeyARWGUONIXMILGX-UHFFFAOYSA-N
MW578.64 g/mol
LogP5.99
Rot. Bonds10

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

4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-2-methoxybenzoic acid (PubChem CID 56832524) has the molecular formula C32H35FN2O7 and a molecular weight of 578.64 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]-2-methoxybenzoic 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]-2-methoxybenzoic acid
PubChem CID56832524
Molecular FormulaC32H35FN2O7
Molecular Weight578.64 g/mol
Exact Mass578.24
IUPAC Name4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-2-methoxybenzoic acid
SMILESCCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)c(OC)c2)C(=O)O3)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C32H35FN2O7/c1-4-40-27-16-21(17-28(41-5-2)29(27)22-6-8-23(33)9-7-22)19-34-14-12-32(13-15-34)20-35(31(38)42-32)24-10-11-25(30(36)37)26(18-24)39-3/h6-11,16-18H,4-5,12-15,19-20H2,1-3H3,(H,36,37)
InChIKeyARWGUONIXMILGX-UHFFFAOYSA-N
XLogP5.99
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

SSTR5 antagonist 2
CID 49800498
4-[8-[[3,5-Diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56847878
SSTR5 antagonist 2 TFA
CID 138377584
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
4-[8-[[2-(2,4-Difluorophenyl)-5-ethoxyphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848120
4-[8-[[2-(3,4-Difluorophenyl)-5-ethoxyphenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848122
4-[8-[[5-Ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848172
4-[2-Oxo-8-[[5-propan-2-yloxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848174
4-[8-[[5-Ethoxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-2-methylbenzoic acid
CID 56848176
4-[8-[[5-Ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-2-methylbenzoic acid
CID 56848224
4-[8-[[5-Ethoxy-4-methyl-2-(2,4,5-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 56848227
4-[8-[[5-Ethoxy-4-methyl-2-(2,3,4-trifluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-3-methylbenzoic acid
CID 56848280

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]-2-methoxybenzoic 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]-2-methoxybenzoic acid (CID 56832524) is 4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-2-methoxybenzoic 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]-2-methoxybenzoic 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]-2-methoxybenzoic acid is CCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)c(OC)c2)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]-2-methoxybenzoic acid?
The InChIKey is ARWGUONIXMILGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN2O7/c1-4-40-27-16-21(17-28(41-5-2)29(27)22-6-8-23(33)9-7-22)19-34-14-12-32(13-15-34)20-35(31(38)42-32)24-10-11-25(30(36)37)26(18-24)39-3/h6-11,16-18H,4-5,12-15,19-20H2,1-3H3,(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]-2-methoxybenzoic acid?
4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-2-methoxybenzoic acid has a molecular weight of 578.64 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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]-2-methoxybenzoic acid is sourced from PubChem (CID 56832524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).