(4S)-3'-bromo-7'-iodospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine;(4S)-3'-(3,3-dimethylbutyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine

C39H35BrIN7O4 — CID 157059002

About (4S)-3'-bromo-7'-iodospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine;(4S)-3'-(3,3-dimethylbutyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine

(4S)-3'-bromo-7'-iodospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine;(4S)-3'-(3,3-dimethylbutyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine (PubChem CID 157059002) has the molecular formula C39H35BrIN7O4 and a molecular weight of 872.56 g/mol. Its IUPAC name is (4S)-3'-bromo-7'-iodospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine;(4S)-3'-(3,3-dimethylbutyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine.

Molecular Properties

• Compound Name: (4S)-3'-bromo-7'-iodospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine;(4S)-3'-(3,3-dimethylbutyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
• PubChem CID: 157059002
• Molecular Formula: C39H35BrIN7O4
• Molecular Weight: 872.56 g/mol
• Exact Mass: 871.10
• IUPAC Name: (4S)-3'-bromo-7'-iodospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine;(4S)-3'-(3,3-dimethylbutyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
• SMILES: CC(C)(C)CCc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3)ccc1O2.NC1=N[C@@]2(CO1)c1cc(I)ccc1Oc1ncc(Br)cc12
• InChI: InChI=1S/C25H26N4O2.C14H9BrIN3O2/c1-24(2,3)9-8-16-11-20-22(28-13-16)31-21-7-6-17(18-5-4-10-27-14-18)12-19(21)25(20)15-30-23(26)29-25;15-7-3-10-12(18-5-7)21-11-2-1-8(16)4-9(11)14(10)6-20-13(17)19-14/h4-7,10-14H,8-9,15H2,1-3H3,(H2,26,29);1-5H,6H2,(H2,17,19)/t25-;14-/m00/s1
• InChIKey: ABCGJTGYTHQKKU-YSNZGFPFSA-N
• XLogP: 7.96
• TPSA: 152.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.56
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-3'-bromo-7'-iodospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine;(4S)-3'-(3,3-dimethylbutyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?

The IUPAC name of (4S)-3'-bromo-7'-iodospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine;(4S)-3'-(3,3-dimethylbutyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine (CID 157059002) is (4S)-3'-bromo-7'-iodospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine;(4S)-3'-(3,3-dimethylbutyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine.

What is the SMILES notation for (4S)-3'-bromo-7'-iodospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine;(4S)-3'-(3,3-dimethylbutyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?

The canonical SMILES for (4S)-3'-bromo-7'-iodospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine;(4S)-3'-(3,3-dimethylbutyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine is CC(C)(C)CCc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3)ccc1O2.NC1=N[C@@]2(CO1)c1cc(I)ccc1Oc1ncc(Br)cc12.

What is the InChIKey of (4S)-3'-bromo-7'-iodospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine;(4S)-3'-(3,3-dimethylbutyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?

The InChIKey is ABCGJTGYTHQKKU-YSNZGFPFSA-N. The full InChI is InChI=1S/C25H26N4O2.C14H9BrIN3O2/c1-24(2,3)9-8-16-11-20-22(28-13-16)31-21-7-6-17(18-5-4-10-27-14-18)12-19(21)25(20)15-30-23(26)29-25;15-7-3-10-12(18-5-7)21-11-2-1-8(16)4-9(11)14(10)6-20-13(17)19-14/h4-7,10-14H,8-9,15H2,1-3H3,(H2,26,29);1-5H,6H2,(H2,17,19)/t25-;14-/m00/s1.

What are the key properties of (4S)-3'-bromo-7'-iodospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine;(4S)-3'-(3,3-dimethylbutyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine?

(4S)-3'-bromo-7'-iodospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine;(4S)-3'-(3,3-dimethylbutyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine has a molecular weight of 872.56 g/mol, XLogP of 7.96, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3'-bromo-7'-iodospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine;(4S)-3'-(3,3-dimethylbutyl)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine is sourced from PubChem (CID 157059002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).