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

C25H23F7N4O5 — CID 155831219

IUPAC3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc(-c2cnc3n2CC2(CCN(Cc4ccccn4)C2)OC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21FN4O.2C2HF3O2/c22-17-6-4-16(5-7-17)19-11-24-20-13-27-21(15-26(19)20)8-10-25(14-21)12-18-3-1-2-9-23-18;2*3-2(4,5)1(6)7/h1-7,9,11H,8,10,12-15H2;2*(H,6,7)
InChIKeyMWTMSKBXEXOOLR-UHFFFAOYSA-N
MW592.47 g/mol
LogP4.53
Rot. Bonds3

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

3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831219) has the molecular formula C25H23F7N4O5 and a molecular weight of 592.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
PubChem CID155831219
Molecular FormulaC25H23F7N4O5
Molecular Weight592.47 g/mol
Exact Mass592.16
IUPAC Name3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc(-c2cnc3n2CC2(CCN(Cc4ccccn4)C2)OC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21FN4O.2C2HF3O2/c22-17-6-4-16(5-7-17)19-11-24-20-13-27-21(15-26(19)20)8-10-25(14-21)12-18-3-1-2-9-23-18;2*3-2(4,5)1(6)7/h1-7,9,11H,8,10,12-15H2;2*(H,6,7)
InChIKeyMWTMSKBXEXOOLR-UHFFFAOYSA-N
XLogP4.53
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.47
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1'-(pyridin-2-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-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid) (CID 155831219) is 3-(4-fluorophenyl)-1'-(pyridin-2-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-(4-fluorophenyl)-1'-(pyridin-2-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-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid) is Fc1ccc(-c2cnc3n2CC2(CCN(Cc4ccccn4)C2)OC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MWTMSKBXEXOOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O.2C2HF3O2/c22-17-6-4-16(5-7-17)19-11-24-20-13-27-21(15-26(19)20)8-10-25(14-21)12-18-3-1-2-9-23-18;2*3-2(4,5)1(6)7/h1-7,9,11H,8,10,12-15H2;2*(H,6,7).
What are the key properties of 3-(4-fluorophenyl)-1'-(pyridin-2-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)?
3-(4-fluorophenyl)-1'-(pyridin-2-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 592.47 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1'-(pyridin-2-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 155831219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).