[(4aS,8aS)-6-[(6-methoxy-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C23H25F6N3O8 — CID 155839719

About [(4aS,8aS)-6-[(6-methoxy-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[(4aS,8aS)-6-[(6-methoxy-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839719) has the molecular formula C23H25F6N3O8 and a molecular weight of 585.45 g/mol. Its IUPAC name is [(4aS,8aS)-6-[(6-methoxy-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(4aS,8aS)-6-[(6-methoxy-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155839719
• Molecular Formula: C23H25F6N3O8
• Molecular Weight: 585.45 g/mol
• Exact Mass: 585.15
• IUPAC Name: [(4aS,8aS)-6-[(6-methoxy-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1cccc(CN2CC[C@@H]3OCCN(C(=O)c4ccco4)[C@H]3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H23N3O4.2C2HF3O2/c1-24-18-6-2-4-14(20-18)12-21-8-7-16-15(13-21)22(9-11-26-16)19(23)17-5-3-10-25-17;2*3-2(4,5)1(6)7/h2-6,10,15-16H,7-9,11-13H2,1H3;2*(H,6,7)/t15-,16-;;/m0../s1
• InChIKey: FXCBDOHIQNYKAU-SXBSVMRRSA-N
• XLogP: 3.07
• TPSA: 142.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.45
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-6-[(6-methoxy-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(4aS,8aS)-6-[(6-methoxy-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 155839719) is [(4aS,8aS)-6-[(6-methoxy-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(4aS,8aS)-6-[(6-methoxy-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(4aS,8aS)-6-[(6-methoxy-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) is COc1cccc(CN2CC[C@@H]3OCCN(C(=O)c4ccco4)[C@H]3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [(4aS,8aS)-6-[(6-methoxy-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FXCBDOHIQNYKAU-SXBSVMRRSA-N. The full InChI is InChI=1S/C19H23N3O4.2C2HF3O2/c1-24-18-6-2-4-14(20-18)12-21-8-7-16-15(13-21)22(9-11-26-16)19(23)17-5-3-10-25-17;2*3-2(4,5)1(6)7/h2-6,10,15-16H,7-9,11-13H2,1H3;2*(H,6,7)/t15-,16-;;/m0../s1.

What are the key properties of [(4aS,8aS)-6-[(6-methoxy-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

[(4aS,8aS)-6-[(6-methoxy-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 585.45 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,8aS)-6-[(6-methoxy-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(furan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).