7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;3'-(3,3-dimethylbutyl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine

C37H30BrClFN5O4 — CID 159600502

About 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;3'-(3,3-dimethylbutyl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine

7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;3'-(3,3-dimethylbutyl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (PubChem CID 159600502) has the molecular formula C37H30BrClFN5O4 and a molecular weight of 743.03 g/mol. Its IUPAC name is 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;3'-(3,3-dimethylbutyl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.

Molecular Properties

• Compound Name: 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;3'-(3,3-dimethylbutyl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
• PubChem CID: 159600502
• Molecular Formula: C37H30BrClFN5O4
• Molecular Weight: 743.03 g/mol
• Exact Mass: 741.12
• IUPAC Name: 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;3'-(3,3-dimethylbutyl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
• SMILES: CC(C)(C)CCc1cc2c(cn1)Oc1ccc(-c3cccnc3F)cc1C21COC(N)=N1.O=c1c2cc(Br)ccc2oc2cnc(Cl)cc12
• InChI: InChI=1S/C25H25FN4O2.C12H5BrClNO2/c1-24(2,3)9-8-16-12-19-21(13-29-16)32-20-7-6-15(17-5-4-10-28-22(17)26)11-18(20)25(19)14-31-23(27)30-25;13-6-1-2-9-7(3-6)12(16)8-4-11(14)15-5-10(8)17-9/h4-7,10-13H,8-9,14H2,1-3H3,(H2,27,30);1-5H
• InChIKey: MLKLHQIHJONHDV-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 125.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.03
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;3'-(3,3-dimethylbutyl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?

The IUPAC name of 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;3'-(3,3-dimethylbutyl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine (CID 159600502) is 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;3'-(3,3-dimethylbutyl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine.

What is the SMILES notation for 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;3'-(3,3-dimethylbutyl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?

The canonical SMILES for 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;3'-(3,3-dimethylbutyl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is CC(C)(C)CCc1cc2c(cn1)Oc1ccc(-c3cccnc3F)cc1C21COC(N)=N1.O=c1c2cc(Br)ccc2oc2cnc(Cl)cc12.

What is the InChIKey of 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;3'-(3,3-dimethylbutyl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?

The InChIKey is MLKLHQIHJONHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2.C12H5BrClNO2/c1-24(2,3)9-8-16-12-19-21(13-29-16)32-20-7-6-15(17-5-4-10-28-22(17)26)11-18(20)25(19)14-31-23(27)30-25;13-6-1-2-9-7(3-6)12(16)8-4-11(14)15-5-10(8)17-9/h4-7,10-13H,8-9,14H2,1-3H3,(H2,27,30);1-5H.

What are the key properties of 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;3'-(3,3-dimethylbutyl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine?

7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;3'-(3,3-dimethylbutyl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine has a molecular weight of 743.03 g/mol, XLogP of 8.71, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;3'-(3,3-dimethylbutyl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine is sourced from PubChem (CID 159600502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).