2-[[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]-ethylamino]benzoic acid

C26H27FN2O4 — CID 166772845

IUPAC2-[[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]-ethylamino]benzoic acid
SMILESCCN(c1ccccc1C(=O)O)c1cc(F)cc2c(=O)c(C)c(N3CCC4(CC3)CC4)oc12
InChIInChI=1S/C26H27FN2O4/c1-3-29(20-7-5-4-6-18(20)25(31)32)21-15-17(27)14-19-22(30)16(2)24(33-23(19)21)28-12-10-26(8-9-26)11-13-28/h4-7,14-15H,3,8-13H2,1-2H3,(H,31,32)
InChIKeyUVUAGXPDQUGEKD-UHFFFAOYSA-N
MW450.51 g/mol
LogP5.48
Rot. Bonds5

About 2-[[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]-ethylamino]benzoic acid

2-[[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]-ethylamino]benzoic acid (PubChem CID 166772845) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is 2-[[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]-ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]-ethylamino]benzoic acid
PubChem CID166772845
Molecular FormulaC26H27FN2O4
Molecular Weight450.51 g/mol
Exact Mass450.20
IUPAC Name2-[[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]-ethylamino]benzoic acid
SMILESCCN(c1ccccc1C(=O)O)c1cc(F)cc2c(=O)c(C)c(N3CCC4(CC3)CC4)oc12
InChIInChI=1S/C26H27FN2O4/c1-3-29(20-7-5-4-6-18(20)25(31)32)21-15-17(27)14-19-22(30)16(2)24(33-23(19)21)28-12-10-26(8-9-26)11-13-28/h4-7,14-15H,3,8-13H2,1-2H3,(H,31,32)
InChIKeyUVUAGXPDQUGEKD-UHFFFAOYSA-N
XLogP5.48
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]-ethylamino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[ethyl-(6-fluoro-2-isoindol-2-yl-3-methyl-4-oxochromen-8-yl)amino]benzoic acid
CID 166772952
2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876614
3-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 166035084
2-[2-[2-(1,3-dihydroisoindol-2-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 166772953
2-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876722
2-[[(1R)-1-[2-(4-fluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876730
2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166035127
2-(N-ethyl-2-methylanilino)-3-fluorobenzoic acid
CID 63537295
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid;6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid;2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 167541942
2-[ethyl-[7-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
CID 152740170
2-[4-[2-[3-(difluoromethyl)phenyl]-6-fluoro-3-methyl-4-oxochromen-8-yl]pentyl]benzoic acid
CID 166111301
1-[2-(N-ethyl-2-methylanilino)-5-fluorophenyl]ethanone
CID 28556004

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]-ethylamino]benzoic acid?
The IUPAC name of 2-[[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]-ethylamino]benzoic acid (CID 166772845) is 2-[[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]-ethylamino]benzoic acid.
What is the SMILES notation for 2-[[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]-ethylamino]benzoic acid?
The canonical SMILES for 2-[[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]-ethylamino]benzoic acid is CCN(c1ccccc1C(=O)O)c1cc(F)cc2c(=O)c(C)c(N3CCC4(CC3)CC4)oc12.
What is the InChIKey of 2-[[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]-ethylamino]benzoic acid?
The InChIKey is UVUAGXPDQUGEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O4/c1-3-29(20-7-5-4-6-18(20)25(31)32)21-15-17(27)14-19-22(30)16(2)24(33-23(19)21)28-12-10-26(8-9-26)11-13-28/h4-7,14-15H,3,8-13H2,1-2H3,(H,31,32).
What are the key properties of 2-[[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]-ethylamino]benzoic acid?
2-[[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]-ethylamino]benzoic acid has a molecular weight of 450.51 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]-ethylamino]benzoic acid is sourced from PubChem (CID 166772845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).