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

C25H25FN2O4 — CID 156876650

IUPAC2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCC(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)
InChIKeyFWXBUGCHOBGGCZ-UHFFFAOYSA-N
MW436.48 g/mol
LogP5.18
Rot. Bonds5

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

2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 156876650) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid
PubChem CID156876650
Molecular FormulaC25H25FN2O4
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Name2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCC(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)
InChIKeyFWXBUGCHOBGGCZ-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 156876650) is 2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid is CC(Nc1ccccc1C(=O)O)c1cc(F)cc2c(=O)cc(N3CCC4(CC3)CC4)oc12.
What is the InChIKey of 2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid?
The InChIKey is FWXBUGCHOBGGCZ-UHFFFAOYSA-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).
What are the key properties of 2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid?
2-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]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-[1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 156876650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).