4-[7-[(3-ethoxy-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid

C23H27FN2O3 — CID 168966382

IUPAC4-[7-[(3-ethoxy-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid
SMILESCCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C3)ccc1F
InChIInChI=1S/C23H27FN2O3/c1-2-29-21-13-17(3-8-20(21)24)14-25-11-9-23(10-12-25)15-26(16-23)19-6-4-18(5-7-19)22(27)28/h3-8,13H,2,9-12,14-16H2,1H3,(H,27,28)
InChIKeyRWCNQHPMBHRNLE-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.03
Rot. Bonds6

About 4-[7-[(3-ethoxy-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid

4-[7-[(3-ethoxy-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid (PubChem CID 168966382) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-[7-[(3-ethoxy-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-[(3-ethoxy-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid
PubChem CID168966382
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name4-[7-[(3-ethoxy-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid
SMILESCCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C3)ccc1F
InChIInChI=1S/C23H27FN2O3/c1-2-29-21-13-17(3-8-20(21)24)14-25-11-9-23(10-12-25)15-26(16-23)19-6-4-18(5-7-19)22(27)28/h3-8,13H,2,9-12,14-16H2,1H3,(H,27,28)
InChIKeyRWCNQHPMBHRNLE-UHFFFAOYSA-N
XLogP4.03
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[7-[(3-ethoxy-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid with MolForge

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Related Compounds

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
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
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
8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-phenyl-2,8-diazaspiro[4.5]decane
CID 68720881
4-[8-[[3-(2,3-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid
CID 158909141
4-[8-[[3-(2,4-difluorophenyl)-5-ethoxyphenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid
CID 158192582
1-(3-ethoxy-4-fluorophenyl)-2,2,2-trifluoroethanone
CID 91656438
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
7-[(4-fluoro-3-propan-2-ylphenyl)methyl]-2-methyl-2,7-diazaspiro[3.5]nonane
CID 163255137
4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid
CID 62935868
2-(4-chlorophenyl)-1-[7-[(3-fluoro-4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
CID 97392995
4-[[1-[[3,5-diethoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-4-fluoropiperidin-4-yl]methoxy]benzoic acid;2,2,2-trifluoroacetic acid
CID 175795528

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(3-ethoxy-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid?
The IUPAC name of 4-[7-[(3-ethoxy-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid (CID 168966382) is 4-[7-[(3-ethoxy-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid.
What is the SMILES notation for 4-[7-[(3-ethoxy-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid?
The canonical SMILES for 4-[7-[(3-ethoxy-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid is CCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C3)ccc1F.
What is the InChIKey of 4-[7-[(3-ethoxy-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid?
The InChIKey is RWCNQHPMBHRNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-2-29-21-13-17(3-8-20(21)24)14-25-11-9-23(10-12-25)15-26(16-23)19-6-4-18(5-7-19)22(27)28/h3-8,13H,2,9-12,14-16H2,1H3,(H,27,28).
What are the key properties of 4-[7-[(3-ethoxy-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid?
4-[7-[(3-ethoxy-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid has a molecular weight of 398.48 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(3-ethoxy-4-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]benzoic acid is sourced from PubChem (CID 168966382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).