(5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;N-[(5S)-3'-(2,2-dimethylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-yl]formamide

C41H36BrClFN7O6 — CID 157281179

About (5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;N-[(5S)-3'-(2,2-dimethylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-yl]formamide

(5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;N-[(5S)-3'-(2,2-dimethylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-yl]formamide (PubChem CID 157281179) has the molecular formula C41H36BrClFN7O6 and a molecular weight of 857.14 g/mol. Its IUPAC name is (5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;N-[(5S)-3'-(2,2-dimethylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-yl]formamide.

Molecular Properties

• Compound Name: (5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;N-[(5S)-3'-(2,2-dimethylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-yl]formamide
• PubChem CID: 157281179
• Molecular Formula: C41H36BrClFN7O6
• Molecular Weight: 857.14 g/mol
• Exact Mass: 855.16
• IUPAC Name: (5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;N-[(5S)-3'-(2,2-dimethylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-yl]formamide
• SMILES: CC(C)(C)COc1cc2c(cn1)Oc1ccc(-c3cccnc3F)cc1[C@@]21COCC(NC=O)=N1.NC1=N[C@@]2(COC1)c1cc(Br)ccc1Oc1cnc(Cl)cc12
• InChI: InChI=1S/C26H25FN4O4.C15H11BrClN3O2/c1-25(2,3)13-34-23-10-19-21(11-29-23)35-20-7-6-16(17-5-4-8-28-24(17)27)9-18(20)26(19)14-33-12-22(31-26)30-15-32;16-8-1-2-11-9(3-8)15(7-21-6-14(18)20-15)10-4-13(17)19-5-12(10)22-11/h4-11,15H,12-14H2,1-3H3,(H,30,31,32);1-5H,6-7H2,(H2,18,20)/t26-;15-/m00/s1
• InChIKey: AZRJKKXLPOVAIZ-ZVWUHLHKSA-N
• XLogP: 7.47
• TPSA: 164.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.14
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;N-[(5S)-3'-(2,2-dimethylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-yl]formamide?

The IUPAC name of (5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;N-[(5S)-3'-(2,2-dimethylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-yl]formamide (CID 157281179) is (5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;N-[(5S)-3'-(2,2-dimethylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-yl]formamide.

What is the SMILES notation for (5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;N-[(5S)-3'-(2,2-dimethylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-yl]formamide?

The canonical SMILES for (5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;N-[(5S)-3'-(2,2-dimethylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-yl]formamide is CC(C)(C)COc1cc2c(cn1)Oc1ccc(-c3cccnc3F)cc1[C@@]21COCC(NC=O)=N1.NC1=N[C@@]2(COC1)c1cc(Br)ccc1Oc1cnc(Cl)cc12.

What is the InChIKey of (5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;N-[(5S)-3'-(2,2-dimethylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-yl]formamide?

The InChIKey is AZRJKKXLPOVAIZ-ZVWUHLHKSA-N. The full InChI is InChI=1S/C26H25FN4O4.C15H11BrClN3O2/c1-25(2,3)13-34-23-10-19-21(11-29-23)35-20-7-6-16(17-5-4-8-28-24(17)27)9-18(20)26(19)14-33-12-22(31-26)30-15-32;16-8-1-2-11-9(3-8)15(7-21-6-14(18)20-15)10-4-13(17)19-5-12(10)22-11/h4-11,15H,12-14H2,1-3H3,(H,30,31,32);1-5H,6-7H2,(H2,18,20)/t26-;15-/m00/s1.

What are the key properties of (5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;N-[(5S)-3'-(2,2-dimethylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-yl]formamide?

(5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;N-[(5S)-3'-(2,2-dimethylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-yl]formamide has a molecular weight of 857.14 g/mol, XLogP of 7.47, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine;N-[(5S)-3'-(2,2-dimethylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-yl]formamide is sourced from PubChem (CID 157281179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).