3-(3-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)

C26H26F6N4O6 — CID 155843580

About 3-(3-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)

3-(3-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid) (PubChem CID 155843580) has the molecular formula C26H26F6N4O6 and a molecular weight of 604.50 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-(3-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155843580
• Molecular Formula: C26H26F6N4O6
• Molecular Weight: 604.50 g/mol
• Exact Mass: 604.18
• IUPAC Name: 3-(3-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1cccc(-c2cnc3n2CC2(CCN(Cc4cccnc4)C2)OC3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H24N4O2.2C2HF3O2/c1-27-19-6-2-5-18(10-19)20-12-24-21-14-28-22(16-26(20)21)7-9-25(15-22)13-17-4-3-8-23-11-17;2*3-2(4,5)1(6)7/h2-6,8,10-12H,7,9,13-16H2,1H3;2*(H,6,7)
• InChIKey: DLZGSMZZZZKPNL-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 127.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.50
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-(3-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid) (CID 155843580) is 3-(3-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-(3-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-(3-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid) is COc1cccc(-c2cnc3n2CC2(CCN(Cc4cccnc4)C2)OC3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-(3-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DLZGSMZZZZKPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.2C2HF3O2/c1-27-19-6-2-5-18(10-19)20-12-24-21-14-28-22(16-26(20)21)7-9-25(15-22)13-17-4-3-8-23-11-17;2*3-2(4,5)1(6)7/h2-6,8,10-12H,7,9,13-16H2,1H3;2*(H,6,7).

What are the key properties of 3-(3-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)?

3-(3-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid) has a molecular weight of 604.50 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155843580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).