(4-fluorooxan-4-yl)-[8-(2-methylpropyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid

C25H30F4N4O4 — CID 155867518

IUPAC(4-fluorooxan-4-yl)-[8-(2-methylpropyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1c2cccnc2-n2cccc2C12CCN(C(=O)C1(F)CCOCC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29FN4O2.C2HF3O2/c1-17(2)15-28-18-5-3-10-25-20(18)27-11-4-6-19(27)23(28)7-12-26(16-23)21(29)22(24)8-13-30-14-9-22;3-2(4,5)1(6)7/h3-6,10-11,17H,7-9,12-16H2,1-2H3;(H,6,7)
InChIKeyUWLSWOKGBPHTMU-UHFFFAOYSA-N
MW526.53 g/mol
LogP3.93
Rot. Bonds3

About (4-fluorooxan-4-yl)-[8-(2-methylpropyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid

(4-fluorooxan-4-yl)-[8-(2-methylpropyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155867518) has the molecular formula C25H30F4N4O4 and a molecular weight of 526.53 g/mol. Its IUPAC name is (4-fluorooxan-4-yl)-[8-(2-methylpropyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-fluorooxan-4-yl)-[8-(2-methylpropyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155867518
Molecular FormulaC25H30F4N4O4
Molecular Weight526.53 g/mol
Exact Mass526.22
IUPAC Name(4-fluorooxan-4-yl)-[8-(2-methylpropyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1c2cccnc2-n2cccc2C12CCN(C(=O)C1(F)CCOCC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29FN4O2.C2HF3O2/c1-17(2)15-28-18-5-3-10-25-20(18)27-11-4-6-19(27)23(28)7-12-26(16-23)21(29)22(24)8-13-30-14-9-22;3-2(4,5)1(6)7/h3-6,10-11,17H,7-9,12-16H2,1-2H3;(H,6,7)
InChIKeyUWLSWOKGBPHTMU-UHFFFAOYSA-N
XLogP3.93
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-fluorooxan-4-yl)-[8-(2-methylpropyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-fluorooxan-4-yl)-[8-(2-methylpropyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-fluorooxan-4-yl)-[8-(2-methylpropyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid (CID 155867518) is (4-fluorooxan-4-yl)-[8-(2-methylpropyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-fluorooxan-4-yl)-[8-(2-methylpropyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-fluorooxan-4-yl)-[8-(2-methylpropyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid is CC(C)CN1c2cccnc2-n2cccc2C12CCN(C(=O)C1(F)CCOCC1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (4-fluorooxan-4-yl)-[8-(2-methylpropyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is UWLSWOKGBPHTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2.C2HF3O2/c1-17(2)15-28-18-5-3-10-25-20(18)27-11-4-6-19(27)23(28)7-12-26(16-23)21(29)22(24)8-13-30-14-9-22;3-2(4,5)1(6)7/h3-6,10-11,17H,7-9,12-16H2,1-2H3;(H,6,7).
What are the key properties of (4-fluorooxan-4-yl)-[8-(2-methylpropyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid?
(4-fluorooxan-4-yl)-[8-(2-methylpropyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 526.53 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorooxan-4-yl)-[8-(2-methylpropyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).