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

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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).