4-bromo-2-fluorobenzoic acid;4-bromo-2-morpholin-4-ylbenzoic acid;(4-bromo-2-morpholin-4-ylphenyl)-morpholin-4-ylmethanone;4-[6-[4-(morpholine-4-carbonyl)-3-morpholin-4-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;oxane;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile

C92H102BBr3FN11O15 — CID 159984082

About 4-bromo-2-fluorobenzoic acid;4-bromo-2-morpholin-4-ylbenzoic acid;(4-bromo-2-morpholin-4-ylphenyl)-morpholin-4-ylmethanone;4-[6-[4-(morpholine-4-carbonyl)-3-morpholin-4-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;oxane;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile

4-bromo-2-fluorobenzoic acid;4-bromo-2-morpholin-4-ylbenzoic acid;(4-bromo-2-morpholin-4-ylphenyl)-morpholin-4-ylmethanone;4-[6-[4-(morpholine-4-carbonyl)-3-morpholin-4-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;oxane;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile (PubChem CID 159984082) has the molecular formula C92H102BBr3FN11O15 and a molecular weight of 1871.41 g/mol. Its IUPAC name is 4-bromo-2-fluorobenzoic acid;4-bromo-2-morpholin-4-ylbenzoic acid;(4-bromo-2-morpholin-4-ylphenyl)-morpholin-4-ylmethanone;4-[6-[4-(morpholine-4-carbonyl)-3-morpholin-4-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;oxane;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-bromo-2-fluorobenzoic acid;4-bromo-2-morpholin-4-ylbenzoic acid;(4-bromo-2-morpholin-4-ylphenyl)-morpholin-4-ylmethanone;4-[6-[4-(morpholine-4-carbonyl)-3-morpholin-4-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;oxane;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile
• PubChem CID: 159984082
• Molecular Formula: C92H102BBr3FN11O15
• Molecular Weight: 1871.41 g/mol
• Exact Mass: 1867.52
• IUPAC Name: 4-bromo-2-fluorobenzoic acid;4-bromo-2-morpholin-4-ylbenzoic acid;(4-bromo-2-morpholin-4-ylphenyl)-morpholin-4-ylmethanone;4-[6-[4-(morpholine-4-carbonyl)-3-morpholin-4-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;oxane;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile
• SMILES: C1CCOCC1.C1CCOCC1.CC1(C)OB(c2ccc3ncc(-c4ccc(C#N)cc4)n3c2)OC1(C)C.N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)c(N5CCOCC5)c4)cn23)cc1.O=C(O)c1ccc(Br)cc1F.O=C(O)c1ccc(Br)cc1N1CCOCC1.O=C(c1ccc(Br)cc1N1CCOCC1)N1CCOCC1
• InChI: InChI=1S/C29H27N5O3.C20H20BN3O2.C15H19BrN2O3.C11H12BrNO3.C7H4BrFO2.2C5H10O/c30-18-21-1-3-22(4-2-21)27-19-31-28-8-6-24(20-34(27)28)23-5-7-25(29(35)33-11-15-37-16-12-33)26(17-23)32-9-13-36-14-10-32;1-19(2)20(3,4)26-21(25-19)16-9-10-18-23-12-17(24(18)13-16)15-7-5-14(11-22)6-8-15;16-12-1-2-13(15(19)18-5-9-21-10-6-18)14(11-12)17-3-7-20-8-4-17;12-8-1-2-9(11(14)15)10(7-8)13-3-5-16-6-4-13;8-4-1-2-5(7(10)11)6(9)3-4;2*1-2-4-6-5-3-1/h1-8,17,19-20H,9-16H2;5-10,12-13H,1-4H3;1-2,11H,3-10H2;1-2,7H,3-6H2,(H,14,15);1-3H,(H,10,11);2*1-5H2
• InChIKey: OGCNWMBABLYYSU-UHFFFAOYSA-N
• XLogP: 15.42
• TPSA: 290.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1871.41
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluorobenzoic acid;4-bromo-2-morpholin-4-ylbenzoic acid;(4-bromo-2-morpholin-4-ylphenyl)-morpholin-4-ylmethanone;4-[6-[4-(morpholine-4-carbonyl)-3-morpholin-4-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;oxane;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile?

The IUPAC name of 4-bromo-2-fluorobenzoic acid;4-bromo-2-morpholin-4-ylbenzoic acid;(4-bromo-2-morpholin-4-ylphenyl)-morpholin-4-ylmethanone;4-[6-[4-(morpholine-4-carbonyl)-3-morpholin-4-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;oxane;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile (CID 159984082) is 4-bromo-2-fluorobenzoic acid;4-bromo-2-morpholin-4-ylbenzoic acid;(4-bromo-2-morpholin-4-ylphenyl)-morpholin-4-ylmethanone;4-[6-[4-(morpholine-4-carbonyl)-3-morpholin-4-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;oxane;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile.

What is the SMILES notation for 4-bromo-2-fluorobenzoic acid;4-bromo-2-morpholin-4-ylbenzoic acid;(4-bromo-2-morpholin-4-ylphenyl)-morpholin-4-ylmethanone;4-[6-[4-(morpholine-4-carbonyl)-3-morpholin-4-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;oxane;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile?

The canonical SMILES for 4-bromo-2-fluorobenzoic acid;4-bromo-2-morpholin-4-ylbenzoic acid;(4-bromo-2-morpholin-4-ylphenyl)-morpholin-4-ylmethanone;4-[6-[4-(morpholine-4-carbonyl)-3-morpholin-4-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;oxane;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile is C1CCOCC1.C1CCOCC1.CC1(C)OB(c2ccc3ncc(-c4ccc(C#N)cc4)n3c2)OC1(C)C.N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)c(N5CCOCC5)c4)cn23)cc1.O=C(O)c1ccc(Br)cc1F.O=C(O)c1ccc(Br)cc1N1CCOCC1.O=C(c1ccc(Br)cc1N1CCOCC1)N1CCOCC1.

What is the InChIKey of 4-bromo-2-fluorobenzoic acid;4-bromo-2-morpholin-4-ylbenzoic acid;(4-bromo-2-morpholin-4-ylphenyl)-morpholin-4-ylmethanone;4-[6-[4-(morpholine-4-carbonyl)-3-morpholin-4-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;oxane;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile?

The InChIKey is OGCNWMBABLYYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3.C20H20BN3O2.C15H19BrN2O3.C11H12BrNO3.C7H4BrFO2.2C5H10O/c30-18-21-1-3-22(4-2-21)27-19-31-28-8-6-24(20-34(27)28)23-5-7-25(29(35)33-11-15-37-16-12-33)26(17-23)32-9-13-36-14-10-32;1-19(2)20(3,4)26-21(25-19)16-9-10-18-23-12-17(24(18)13-16)15-7-5-14(11-22)6-8-15;16-12-1-2-13(15(19)18-5-9-21-10-6-18)14(11-12)17-3-7-20-8-4-17;12-8-1-2-9(11(14)15)10(7-8)13-3-5-16-6-4-13;8-4-1-2-5(7(10)11)6(9)3-4;2*1-2-4-6-5-3-1/h1-8,17,19-20H,9-16H2;5-10,12-13H,1-4H3;1-2,11H,3-10H2;1-2,7H,3-6H2,(H,14,15);1-3H,(H,10,11);2*1-5H2.

What are the key properties of 4-bromo-2-fluorobenzoic acid;4-bromo-2-morpholin-4-ylbenzoic acid;(4-bromo-2-morpholin-4-ylphenyl)-morpholin-4-ylmethanone;4-[6-[4-(morpholine-4-carbonyl)-3-morpholin-4-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;oxane;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile?

4-bromo-2-fluorobenzoic acid;4-bromo-2-morpholin-4-ylbenzoic acid;(4-bromo-2-morpholin-4-ylphenyl)-morpholin-4-ylmethanone;4-[6-[4-(morpholine-4-carbonyl)-3-morpholin-4-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;oxane;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile has a molecular weight of 1871.41 g/mol, XLogP of 15.42, 11 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-fluorobenzoic acid;4-bromo-2-morpholin-4-ylbenzoic acid;(4-bromo-2-morpholin-4-ylphenyl)-morpholin-4-ylmethanone;4-[6-[4-(morpholine-4-carbonyl)-3-morpholin-4-ylphenyl]imidazo[1,2-a]pyridin-3-yl]benzonitrile;oxane;4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 159984082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).