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2-[1-[2-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

C25H25FN2O4 — CID 156876498

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[1-[2-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(N3CC4CC(F)(C4)C3)cc(=O)c2c1
InChIInChI=1S/C25H25FN2O4/c1-14-7-18(15(2)27-20-6-4-3-5-17(20)24(30)31)23-19(8-14)21(29)9-22(32-23)28-12-16-10-25(26,11-16)13-28/h3-9,15-16,27H,10-13H2,1-2H3,(H,30,31)
InChIKeyQIUIOJFNHFZWFP-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.91
Rot. Bonds5

About 2-[1-[2-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid

2-[1-[2-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 156876498) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-[1-[2-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
PubChem CID156876498
Molecular FormulaC25H25FN2O4
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Name2-[1-[2-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(N3CC4CC(F)(C4)C3)cc(=O)c2c1
InChIInChI=1S/C25H25FN2O4/c1-14-7-18(15(2)27-20-6-4-3-5-17(20)24(30)31)23-19(8-14)21(29)9-22(32-23)28-12-16-10-25(26,11-16)13-28/h3-9,15-16,27H,10-13H2,1-2H3,(H,30,31)
InChIKeyQIUIOJFNHFZWFP-UHFFFAOYSA-N
XLogP4.91
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The IUPAC name of 2-[1-[2-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 156876498) is 2-[1-[2-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[2-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[2-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(N3CC4CC(F)(C4)C3)cc(=O)c2c1.
What is the InChIKey of 2-[1-[2-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
The InChIKey is QIUIOJFNHFZWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4/c1-14-7-18(15(2)27-20-6-4-3-5-17(20)24(30)31)23-19(8-14)21(29)9-22(32-23)28-12-16-10-25(26,11-16)13-28/h3-9,15-16,27H,10-13H2,1-2H3,(H,30,31).
What are the key properties of 2-[1-[2-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid?
2-[1-[2-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 436.48 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 156876498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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