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

C27H28F6N4O7 — CID 155850931

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

3-(4-methoxyphenyl)-1'-[(2-methoxy-3-pyridinyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid) (PubChem CID 155850931) has the molecular formula C27H28F6N4O7 and a molecular weight of 634.53 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1'-[(2-methoxy-3-pyridinyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-1'-[(2-methoxy-3-pyridinyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155850931
• Molecular Formula: C27H28F6N4O7
• Molecular Weight: 634.53 g/mol
• Exact Mass: 634.19
• IUPAC Name: 3-(4-methoxyphenyl)-1'-[(2-methoxy-3-pyridinyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc(-c2cnc3n2CC2(CCN(Cc4cccnc4OC)C2)OC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H26N4O3.2C2HF3O2/c1-28-19-7-5-17(6-8-19)20-12-25-21-14-30-23(16-27(20)21)9-11-26(15-23)13-18-4-3-10-24-22(18)29-2;2*3-2(4,5)1(6)7/h3-8,10,12H,9,11,13-16H2,1-2H3;2*(H,6,7)
• InChIKey: KOGJRDGSQNFRLS-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 136.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.53
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-(4-methoxyphenyl)-1'-[(2-methoxy-3-pyridinyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid) (CID 155850931) is 3-(4-methoxyphenyl)-1'-[(2-methoxy-3-pyridinyl)methyl]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-(4-methoxyphenyl)-1'-[(2-methoxy-3-pyridinyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-(4-methoxyphenyl)-1'-[(2-methoxy-3-pyridinyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid) is COc1ccc(-c2cnc3n2CC2(CCN(Cc4cccnc4OC)C2)OC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is KOGJRDGSQNFRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3.2C2HF3O2/c1-28-19-7-5-17(6-8-19)20-12-25-21-14-30-23(16-27(20)21)9-11-26(15-23)13-18-4-3-10-24-22(18)29-2;2*3-2(4,5)1(6)7/h3-8,10,12H,9,11,13-16H2,1-2H3;2*(H,6,7).

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

3-(4-methoxyphenyl)-1'-[(2-methoxy-3-pyridinyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid) has a molecular weight of 634.53 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-1'-[(2-methoxy-3-pyridinyl)methyl]spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155850931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).