3-bromo-6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-2-fluorobenzoic acid

C26H28BrFN2O4 — CID 156876455

IUPAC3-bromo-6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-2-fluorobenzoic acid
SMILESCc1cc(C(C)Nc2ccc(Br)c(F)c2C(=O)O)c2oc(N3CCC(C)(C)CC3)cc(=O)c2c1
InChIInChI=1S/C26H28BrFN2O4/c1-14-11-16(15(2)29-19-6-5-18(27)23(28)22(19)25(32)33)24-17(12-14)20(31)13-21(34-24)30-9-7-26(3,4)8-10-30/h5-6,11-13,15,29H,7-10H2,1-4H3,(H,32,33)
InChIKeyAISLHZQGDZRVQM-UHFFFAOYSA-N
MW531.42 g/mol
LogP6.50
Rot. Bonds5

About 3-bromo-6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-2-fluorobenzoic acid

3-bromo-6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-2-fluorobenzoic acid (PubChem CID 156876455) has the molecular formula C26H28BrFN2O4 and a molecular weight of 531.42 g/mol. Its IUPAC name is 3-bromo-6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-bromo-6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-2-fluorobenzoic acid
PubChem CID156876455
Molecular FormulaC26H28BrFN2O4
Molecular Weight531.42 g/mol
Exact Mass530.12
IUPAC Name3-bromo-6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-2-fluorobenzoic acid
SMILESCc1cc(C(C)Nc2ccc(Br)c(F)c2C(=O)O)c2oc(N3CCC(C)(C)CC3)cc(=O)c2c1
InChIInChI=1S/C26H28BrFN2O4/c1-14-11-16(15(2)29-19-6-5-18(27)23(28)22(19)25(32)33)24-17(12-14)20(31)13-21(34-24)30-9-7-26(3,4)8-10-30/h5-6,11-13,15,29H,7-10H2,1-4H3,(H,32,33)
InChIKeyAISLHZQGDZRVQM-UHFFFAOYSA-N
XLogP6.50
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.42
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-bromo-6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-5-fluoropyridine-2-carboxylic acid
CID 156876300
6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-benzodioxole-5-carboxylic acid
CID 156876585
4-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1-methylpyrazole-3-carboxylic acid
CID 156876532
2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-3-methoxybenzoic acid
CID 156876489
2-[2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonylacetamide
CID 175416420
2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876446
2-[1-[6-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876398
5-[2-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]phenyl]-4-(trifluoromethyl)-1,2-oxazol-3-one
CID 156876711
8-(1-anilinoethyl)-6-methyl-2-piperidin-1-ylchromen-4-one
CID 166778749
2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166035127
2-[1-[6-(cyanomethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 169099494
2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-5-fluorobenzoic acid
CID 156876350

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-2-fluorobenzoic acid?
The IUPAC name of 3-bromo-6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-2-fluorobenzoic acid (CID 156876455) is 3-bromo-6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 3-bromo-6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-2-fluorobenzoic acid?
The canonical SMILES for 3-bromo-6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-2-fluorobenzoic acid is Cc1cc(C(C)Nc2ccc(Br)c(F)c2C(=O)O)c2oc(N3CCC(C)(C)CC3)cc(=O)c2c1.
What is the InChIKey of 3-bromo-6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-2-fluorobenzoic acid?
The InChIKey is AISLHZQGDZRVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrFN2O4/c1-14-11-16(15(2)29-19-6-5-18(27)23(28)22(19)25(32)33)24-17(12-14)20(31)13-21(34-24)30-9-7-26(3,4)8-10-30/h5-6,11-13,15,29H,7-10H2,1-4H3,(H,32,33).
What are the key properties of 3-bromo-6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-2-fluorobenzoic acid?
3-bromo-6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-2-fluorobenzoic acid has a molecular weight of 531.42 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 156876455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).