2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid

C25H25FN2O4 — CID 166035127

IUPAC2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid
SMILESC[C@@H](Nc1ccccc1C(=O)O)c1cc(F)cc2c(=O)cc(N3CCC4(CC3)CC4)oc12
InChIInChI=1S/C25H25FN2O4/c1-15(27-20-5-3-2-4-17(20)24(30)31)18-12-16(26)13-19-21(29)14-22(32-23(18)19)28-10-8-25(6-7-25)9-11-28/h2-5,12-15,27H,6-11H2,1H3,(H,30,31)/t15-/m1/s1
InChIKeyFWXBUGCHOBGGCZ-OAHLLOKOSA-N
MW436.48 g/mol
LogP5.18
Rot. Bonds5

About 2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid (PubChem CID 166035127) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid
PubChem CID166035127
Molecular FormulaC25H25FN2O4
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Name2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid
SMILESC[C@@H](Nc1ccccc1C(=O)O)c1cc(F)cc2c(=O)cc(N3CCC4(CC3)CC4)oc12
InChIInChI=1S/C25H25FN2O4/c1-15(27-20-5-3-2-4-17(20)24(30)31)18-12-16(26)13-19-21(29)14-22(32-23(18)19)28-10-8-25(6-7-25)9-11-28/h2-5,12-15,27H,6-11H2,1H3,(H,30,31)/t15-/m1/s1
InChIKeyFWXBUGCHOBGGCZ-OAHLLOKOSA-N
XLogP5.18
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[1-[6-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876398
2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876556
2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876446
2-[1-[6-(cyanomethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 169099494
2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876614
2-[1-[2-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876498
2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876758
2-[1-(2-ethylsulfinyl-6-fluoro-4-oxochromen-8-yl)ethylamino]benzoic acid
CID 156876381
2-[1-[2-(3-fluoro-3-pyridin-3-ylazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876610
2-[1-[6-methyl-4-oxo-2-(1-oxo-2,9-diazaspiro[4.5]decan-9-yl)chromen-8-yl]ethylamino]benzoic acid
CID 156876646
2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111045
2-[1-[6-methyl-4-oxo-2-(triazol-2-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111528

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid (CID 166035127) is 2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid is C[C@@H](Nc1ccccc1C(=O)O)c1cc(F)cc2c(=O)cc(N3CCC4(CC3)CC4)oc12.
What is the InChIKey of 2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
The InChIKey is FWXBUGCHOBGGCZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H25FN2O4/c1-15(27-20-5-3-2-4-17(20)24(30)31)18-12-16(26)13-19-21(29)14-22(32-23(18)19)28-10-8-25(6-7-25)9-11-28/h2-5,12-15,27H,6-11H2,1H3,(H,30,31)/t15-/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid has a molecular weight of 436.48 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 166035127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).