pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;bis(2,2,2-trifluoroacetic acid)

C23H24F6N4O6 — CID 155862021

About pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;bis(2,2,2-trifluoroacetic acid)

pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155862021) has the molecular formula C23H24F6N4O6 and a molecular weight of 566.46 g/mol. Its IUPAC name is pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155862021
• Molecular Formula: C23H24F6N4O6
• Molecular Weight: 566.46 g/mol
• Exact Mass: 566.16
• IUPAC Name: pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCOC2C(CNc3cccnc3)CCC21
• InChI: InChI=1S/C19H22N4O2.2C2HF3O2/c24-19(15-3-1-7-20-11-15)23-9-10-25-18-14(5-6-17(18)23)12-22-16-4-2-8-21-13-16;2*3-2(4,5)1(6)7/h1-4,7-8,11,13-14,17-18,22H,5-6,9-10,12H2;2*(H,6,7)
• InChIKey: JCLVAHRNAWCOQH-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 141.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.46
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 155862021) is pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCOC2C(CNc3cccnc3)CCC21.

What is the InChIKey of pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JCLVAHRNAWCOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2.2C2HF3O2/c24-19(15-3-1-7-20-11-15)23-9-10-25-18-14(5-6-17(18)23)12-22-16-4-2-8-21-13-16;2*3-2(4,5)1(6)7/h1-4,7-8,11,13-14,17-18,22H,5-6,9-10,12H2;2*(H,6,7).

What are the key properties of pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;bis(2,2,2-trifluoroacetic acid)?

pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 566.46 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-3-yl-[7-[(pyridin-3-ylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155862021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).