(1R,12Z,21S)-21-methylspiro[15-oxa-3,19-diazatricyclo[17.2.1.05,10]docosa-5,7,9,12-tetraene-17,3'-pyrrolidine]-4,18-dione;2,2,2-trifluoroacetic acid

C25H32F3N3O5 — CID 166420074

IUPAC(1R,12Z,21S)-21-methylspiro[15-oxa-3,19-diazatricyclo[17.2.1.05,10]docosa-5,7,9,12-tetraene-17,3'-pyrrolidine]-4,18-dione;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CN2C[C@H]1CNC(=O)c1ccccc1C/C=C\COCC1(CCNC1)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31N3O3.C2HF3O2/c1-17-13-26-14-19(17)12-25-21(27)20-8-3-2-6-18(20)7-4-5-11-29-16-23(22(26)28)9-10-24-15-23;3-2(4,5)1(6)7/h2-6,8,17,19,24H,7,9-16H2,1H3,(H,25,27);(H,6,7)/b5-4-;/t17-,19-,23?;/m1./s1
InChIKeyVQASDRPNGHPMEJ-UXULSTODSA-N
MW511.54 g/mol
LogP2.25
Rot. Bonds

About (1R,12Z,21S)-21-methylspiro[15-oxa-3,19-diazatricyclo[17.2.1.05,10]docosa-5,7,9,12-tetraene-17,3'-pyrrolidine]-4,18-dione;2,2,2-trifluoroacetic acid

(1R,12Z,21S)-21-methylspiro[15-oxa-3,19-diazatricyclo[17.2.1.05,10]docosa-5,7,9,12-tetraene-17,3'-pyrrolidine]-4,18-dione;2,2,2-trifluoroacetic acid (PubChem CID 166420074) has the molecular formula C25H32F3N3O5 and a molecular weight of 511.54 g/mol. Its IUPAC name is (1R,12Z,21S)-21-methylspiro[15-oxa-3,19-diazatricyclo[17.2.1.05,10]docosa-5,7,9,12-tetraene-17,3'-pyrrolidine]-4,18-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,12Z,21S)-21-methylspiro[15-oxa-3,19-diazatricyclo[17.2.1.05,10]docosa-5,7,9,12-tetraene-17,3'-pyrrolidine]-4,18-dione;2,2,2-trifluoroacetic acid
PubChem CID166420074
Molecular FormulaC25H32F3N3O5
Molecular Weight511.54 g/mol
Exact Mass511.23
IUPAC Name(1R,12Z,21S)-21-methylspiro[15-oxa-3,19-diazatricyclo[17.2.1.05,10]docosa-5,7,9,12-tetraene-17,3'-pyrrolidine]-4,18-dione;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CN2C[C@H]1CNC(=O)c1ccccc1C/C=C\COCC1(CCNC1)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31N3O3.C2HF3O2/c1-17-13-26-14-19(17)12-25-21(27)20-8-3-2-6-18(20)7-4-5-11-29-16-23(22(26)28)9-10-24-15-23;3-2(4,5)1(6)7/h2-6,8,17,19,24H,7,9-16H2,1H3,(H,25,27);(H,6,7)/b5-4-;/t17-,19-,23?;/m1./s1
InChIKeyVQASDRPNGHPMEJ-UXULSTODSA-N
XLogP2.25
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 52.25
H-Bond Donors ≤ 53
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 (1R,12Z,21S)-21-methylspiro[15-oxa-3,19-diazatricyclo[17.2.1.05,10]docosa-5,7,9,12-tetraene-17,3'-pyrrolidine]-4,18-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,12Z,21S)-21-methylspiro[15-oxa-3,19-diazatricyclo[17.2.1.05,10]docosa-5,7,9,12-tetraene-17,3'-pyrrolidine]-4,18-dione;2,2,2-trifluoroacetic acid (CID 166420074) is (1R,12Z,21S)-21-methylspiro[15-oxa-3,19-diazatricyclo[17.2.1.05,10]docosa-5,7,9,12-tetraene-17,3'-pyrrolidine]-4,18-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,12Z,21S)-21-methylspiro[15-oxa-3,19-diazatricyclo[17.2.1.05,10]docosa-5,7,9,12-tetraene-17,3'-pyrrolidine]-4,18-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,12Z,21S)-21-methylspiro[15-oxa-3,19-diazatricyclo[17.2.1.05,10]docosa-5,7,9,12-tetraene-17,3'-pyrrolidine]-4,18-dione;2,2,2-trifluoroacetic acid is C[C@@H]1CN2C[C@H]1CNC(=O)c1ccccc1C/C=C\COCC1(CCNC1)C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,12Z,21S)-21-methylspiro[15-oxa-3,19-diazatricyclo[17.2.1.05,10]docosa-5,7,9,12-tetraene-17,3'-pyrrolidine]-4,18-dione;2,2,2-trifluoroacetic acid?
The InChIKey is VQASDRPNGHPMEJ-UXULSTODSA-N. The full InChI is InChI=1S/C23H31N3O3.C2HF3O2/c1-17-13-26-14-19(17)12-25-21(27)20-8-3-2-6-18(20)7-4-5-11-29-16-23(22(26)28)9-10-24-15-23;3-2(4,5)1(6)7/h2-6,8,17,19,24H,7,9-16H2,1H3,(H,25,27);(H,6,7)/b5-4-;/t17-,19-,23?;/m1./s1.
What are the key properties of (1R,12Z,21S)-21-methylspiro[15-oxa-3,19-diazatricyclo[17.2.1.05,10]docosa-5,7,9,12-tetraene-17,3'-pyrrolidine]-4,18-dione;2,2,2-trifluoroacetic acid?
(1R,12Z,21S)-21-methylspiro[15-oxa-3,19-diazatricyclo[17.2.1.05,10]docosa-5,7,9,12-tetraene-17,3'-pyrrolidine]-4,18-dione;2,2,2-trifluoroacetic acid has a molecular weight of 511.54 g/mol, XLogP of 2.25, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12Z,21S)-21-methylspiro[15-oxa-3,19-diazatricyclo[17.2.1.05,10]docosa-5,7,9,12-tetraene-17,3'-pyrrolidine]-4,18-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166420074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).