(5S)-7'-bromo-4'-fluoro-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine

C39H31BrF3N5O6 — CID 162041932

About (5S)-7'-bromo-4'-fluoro-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine

(5S)-7'-bromo-4'-fluoro-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine (PubChem CID 162041932) has the molecular formula C39H31BrF3N5O6 and a molecular weight of 802.60 g/mol. Its IUPAC name is (5S)-7'-bromo-4'-fluoro-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine.

Molecular Properties

• Compound Name: (5S)-7'-bromo-4'-fluoro-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine
• PubChem CID: 162041932
• Molecular Formula: C39H31BrF3N5O6
• Molecular Weight: 802.60 g/mol
• Exact Mass: 801.14
• IUPAC Name: (5S)-7'-bromo-4'-fluoro-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine
• SMILES: COc1cc(F)c2c(c1)[C@]1(COCC(N)=N1)c1cc(-c3cccnc3F)ccc1O2.COc1cc(F)c2c(c1)[C@]1(COCC(N)=N1)c1cc(Br)ccc1O2
• InChI: InChI=1S/C22H17F2N3O3.C17H14BrFN2O3/c1-28-13-8-16-20(17(23)9-13)30-18-5-4-12(14-3-2-6-26-21(14)24)7-15(18)22(16)11-29-10-19(25)27-22;1-22-10-5-12-16(13(19)6-10)24-14-3-2-9(18)4-11(14)17(12)8-23-7-15(20)21-17/h2-9H,10-11H2,1H3,(H2,25,27);2-6H,7-8H2,1H3,(H2,20,21)/t22-;17-/m00/s1
• InChIKey: YXJUSXIMKNCWCU-CRMCKAOTSA-N
• XLogP: 7.11
• TPSA: 145.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.60
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-7'-bromo-4'-fluoro-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine?

The IUPAC name of (5S)-7'-bromo-4'-fluoro-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine (CID 162041932) is (5S)-7'-bromo-4'-fluoro-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine.

What is the SMILES notation for (5S)-7'-bromo-4'-fluoro-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine?

The canonical SMILES for (5S)-7'-bromo-4'-fluoro-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine is COc1cc(F)c2c(c1)[C@]1(COCC(N)=N1)c1cc(-c3cccnc3F)ccc1O2.COc1cc(F)c2c(c1)[C@]1(COCC(N)=N1)c1cc(Br)ccc1O2.

What is the InChIKey of (5S)-7'-bromo-4'-fluoro-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine?

The InChIKey is YXJUSXIMKNCWCU-CRMCKAOTSA-N. The full InChI is InChI=1S/C22H17F2N3O3.C17H14BrFN2O3/c1-28-13-8-16-20(17(23)9-13)30-18-5-4-12(14-3-2-6-26-21(14)24)7-15(18)22(16)11-29-10-19(25)27-22;1-22-10-5-12-16(13(19)6-10)24-14-3-2-9(18)4-11(14)17(12)8-23-7-15(20)21-17/h2-9H,10-11H2,1H3,(H2,25,27);2-6H,7-8H2,1H3,(H2,20,21)/t22-;17-/m00/s1.

What are the key properties of (5S)-7'-bromo-4'-fluoro-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine?

(5S)-7'-bromo-4'-fluoro-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine has a molecular weight of 802.60 g/mol, XLogP of 7.11, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-7'-bromo-4'-fluoro-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine is sourced from PubChem (CID 162041932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).