(4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-pyrrolidine]-8,13-dione;2,2,2-trifluoroacetic acid

C21H26F3N3O5 — CID 167826181

IUPAC(4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-pyrrolidine]-8,13-dione;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CNC(=O)C2(C/C=C\COc3ccccc3C(=O)N1)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O3.C2HF3O2/c1-14-12-21-18(24)19(9-10-20-13-19)8-4-5-11-25-16-7-3-2-6-15(16)17(23)22-14;3-2(4,5)1(6)7/h2-7,14,20H,8-13H2,1H3,(H,21,24)(H,22,23);(H,6,7)/b5-4-;/t14-,19?;/m0./s1
InChIKeyFJDDUAROZFIZGV-MDHRIZKUSA-N
MW457.45 g/mol
LogP1.87
Rot. Bonds

About (4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-pyrrolidine]-8,13-dione;2,2,2-trifluoroacetic acid

(4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-pyrrolidine]-8,13-dione;2,2,2-trifluoroacetic acid (PubChem CID 167826181) has the molecular formula C21H26F3N3O5 and a molecular weight of 457.45 g/mol. Its IUPAC name is (4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-pyrrolidine]-8,13-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-pyrrolidine]-8,13-dione;2,2,2-trifluoroacetic acid
PubChem CID167826181
Molecular FormulaC21H26F3N3O5
Molecular Weight457.45 g/mol
Exact Mass457.18
IUPAC Name(4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-pyrrolidine]-8,13-dione;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CNC(=O)C2(C/C=C\COc3ccccc3C(=O)N1)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O3.C2HF3O2/c1-14-12-21-18(24)19(9-10-20-13-19)8-4-5-11-25-16-7-3-2-6-15(16)17(23)22-14;3-2(4,5)1(6)7/h2-7,14,20H,8-13H2,1H3,(H,21,24)(H,22,23);(H,6,7)/b5-4-;/t14-,19?;/m0./s1
InChIKeyFJDDUAROZFIZGV-MDHRIZKUSA-N
XLogP1.87
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-pyrrolidine]-8,13-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of (4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-pyrrolidine]-8,13-dione;2,2,2-trifluoroacetic acid (CID 167826181) is (4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-pyrrolidine]-8,13-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-pyrrolidine]-8,13-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-pyrrolidine]-8,13-dione;2,2,2-trifluoroacetic acid is C[C@H]1CNC(=O)C2(C/C=C\COc3ccccc3C(=O)N1)CCNC2.O=C(O)C(F)(F)F.
What is the InChIKey of (4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-pyrrolidine]-8,13-dione;2,2,2-trifluoroacetic acid?
The InChIKey is FJDDUAROZFIZGV-MDHRIZKUSA-N. The full InChI is InChI=1S/C19H25N3O3.C2HF3O2/c1-14-12-21-18(24)19(9-10-20-13-19)8-4-5-11-25-16-7-3-2-6-15(16)17(23)22-14;3-2(4,5)1(6)7/h2-7,14,20H,8-13H2,1H3,(H,21,24)(H,22,23);(H,6,7)/b5-4-;/t14-,19?;/m0./s1.
What are the key properties of (4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-pyrrolidine]-8,13-dione;2,2,2-trifluoroacetic acid?
(4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-pyrrolidine]-8,13-dione;2,2,2-trifluoroacetic acid has a molecular weight of 457.45 g/mol, XLogP of 1.87, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-pyrrolidine]-8,13-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167826181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).