4-[8-[[3-(2,3-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid

C30H30F2N2O4 — CID 158909141

IUPAC4-[8-[[3-(2,3-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid
SMILESCCOc1cc(CN2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O)cc2)C3)cc(-c2cccc(F)c2F)c1
InChIInChI=1S/C30H30F2N2O4/c1-2-38-24-15-20(14-22(16-24)25-4-3-5-26(31)28(25)32)18-33-12-10-30(11-13-33)17-27(35)34(19-30)23-8-6-21(7-9-23)29(36)37/h3-9,14-16H,2,10-13,17-19H2,1H3,(H,36,37)
InChIKeyJGKOBHWBTHMNQC-UHFFFAOYSA-N
MW520.58 g/mol
LogP5.75
Rot. Bonds7

About 4-[8-[[3-(2,3-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid

4-[8-[[3-(2,3-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid (PubChem CID 158909141) has the molecular formula C30H30F2N2O4 and a molecular weight of 520.58 g/mol. Its IUPAC name is 4-[8-[[3-(2,3-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[3-(2,3-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid
PubChem CID158909141
Molecular FormulaC30H30F2N2O4
Molecular Weight520.58 g/mol
Exact Mass520.22
IUPAC Name4-[8-[[3-(2,3-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid
SMILESCCOc1cc(CN2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O)cc2)C3)cc(-c2cccc(F)c2F)c1
InChIInChI=1S/C30H30F2N2O4/c1-2-38-24-15-20(14-22(16-24)25-4-3-5-26(31)28(25)32)18-33-12-10-30(11-13-33)17-27(35)34(19-30)23-8-6-21(7-9-23)29(36)37/h3-9,14-16H,2,10-13,17-19H2,1H3,(H,36,37)
InChIKeyJGKOBHWBTHMNQC-UHFFFAOYSA-N
XLogP5.75
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[8-[[3-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid
CID 158192582
4-[8-[[3-ethoxy-4-(oxolan-2-yl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetate
CID 158517914
5-[8-[[3,5-diethoxy-4-(4-methylphenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carboxylic acid;6-[8-[[3,5-diethoxy-4-(4-methylphenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carboxylic acid;4-[8-[[3-ethoxy-4-(3-fluoro-5-methyl-2-pyridinyl)-5-methylphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;methane
CID 160924995
4-[7-[(3-ethoxy-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid
CID 168966382
4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 175913140
methyl 2-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]-3,3,3-trifluoropropanoate
CID 123677406
2-(3-fluorophenyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 131660592
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-[4-[[4-(3-ethoxyphenyl)-3-fluorophenyl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169270928
4-[7-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-fluorobenzoic acid;2,2,2-trifluoroacetic acid
CID 175913163
7-[(4-methoxyphenyl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 118745443
2-benzyl-8-(2,3-difluorobenzoyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72838673

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[3-(2,3-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid?
The IUPAC name of 4-[8-[[3-(2,3-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid (CID 158909141) is 4-[8-[[3-(2,3-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid.
What is the SMILES notation for 4-[8-[[3-(2,3-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid?
The canonical SMILES for 4-[8-[[3-(2,3-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid is CCOc1cc(CN2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O)cc2)C3)cc(-c2cccc(F)c2F)c1.
What is the InChIKey of 4-[8-[[3-(2,3-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid?
The InChIKey is JGKOBHWBTHMNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N2O4/c1-2-38-24-15-20(14-22(16-24)25-4-3-5-26(31)28(25)32)18-33-12-10-30(11-13-33)17-27(35)34(19-30)23-8-6-21(7-9-23)29(36)37/h3-9,14-16H,2,10-13,17-19H2,1H3,(H,36,37).
What are the key properties of 4-[8-[[3-(2,3-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid?
4-[8-[[3-(2,3-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid has a molecular weight of 520.58 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[3-(2,3-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid is sourced from PubChem (CID 158909141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).