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

C33H23BrClFN6O4 — CID 158228432

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

7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-(2-fluoro-3-pyridinyl)-3-N',3-N'-dimethylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2,3'-diamine (PubChem CID 158228432) has the molecular formula C33H23BrClFN6O4 and a molecular weight of 701.94 g/mol. Its IUPAC name is 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-(2-fluoro-3-pyridinyl)-3-N',3-N'-dimethylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2,3'-diamine.

Molecular Properties

• Compound Name: 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-(2-fluoro-3-pyridinyl)-3-N',3-N'-dimethylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2,3'-diamine
• PubChem CID: 158228432
• Molecular Formula: C33H23BrClFN6O4
• Molecular Weight: 701.94 g/mol
• Exact Mass: 700.06
• IUPAC Name: 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-(2-fluoro-3-pyridinyl)-3-N',3-N'-dimethylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2,3'-diamine
• SMILES: CN(C)c1cc2c(cn1)Oc1ccc(-c3cccnc3F)cc1C21COC(N)=N1.O=c1c2cc(Br)ccc2oc2cnc(Cl)cc12
• InChI: InChI=1S/C21H18FN5O2.C12H5BrClNO2/c1-27(2)18-9-15-17(10-25-18)29-16-6-5-12(13-4-3-7-24-19(13)22)8-14(16)21(15)11-28-20(23)26-21;13-6-1-2-9-7(3-6)12(16)8-4-11(14)15-5-10(8)17-9/h3-10H,11H2,1-2H3,(H2,23,26);1-5H
• InChIKey: GEBWAEZAHIQOCQ-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 128.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.94
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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;7'-(2-fluoro-3-pyridinyl)-3-N',3-N'-dimethylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2,3'-diamine?

The IUPAC name of 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-(2-fluoro-3-pyridinyl)-3-N',3-N'-dimethylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2,3'-diamine (CID 158228432) is 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-(2-fluoro-3-pyridinyl)-3-N',3-N'-dimethylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2,3'-diamine.

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

The canonical SMILES for 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-(2-fluoro-3-pyridinyl)-3-N',3-N'-dimethylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2,3'-diamine is CN(C)c1cc2c(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;7'-(2-fluoro-3-pyridinyl)-3-N',3-N'-dimethylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2,3'-diamine?

The InChIKey is GEBWAEZAHIQOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2.C12H5BrClNO2/c1-27(2)18-9-15-17(10-25-18)29-16-6-5-12(13-4-3-7-24-19(13)22)8-14(16)21(15)11-28-20(23)26-21;13-6-1-2-9-7(3-6)12(16)8-4-11(14)15-5-10(8)17-9/h3-10H,11H2,1-2H3,(H2,23,26);1-5H.

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

7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-(2-fluoro-3-pyridinyl)-3-N',3-N'-dimethylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2,3'-diamine has a molecular weight of 701.94 g/mol, XLogP of 6.80, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-3-chlorochromeno[2,3-c]pyridin-5-one;7'-(2-fluoro-3-pyridinyl)-3-N',3-N'-dimethylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2,3'-diamine is sourced from PubChem (CID 158228432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).