(1S,12Z)-spiro[10-oxa-2,17-diazatricyclo[15.3.1.04,9]henicosa-4,6,8,12-tetraene-15,3'-azetidine]-3,16-dione;2,2,2-trifluoroacetic acid

C22H26F3N3O5 — CID 154879076

IUPAC(1S,12Z)-spiro[10-oxa-2,17-diazatricyclo[15.3.1.04,9]henicosa-4,6,8,12-tetraene-15,3'-azetidine]-3,16-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1N[C@H]2CCCN(C2)C(=O)C2(C/C=C\COc3ccccc31)CNC2
InChIInChI=1S/C20H25N3O3.C2HF3O2/c24-18-16-7-1-2-8-17(16)26-11-4-3-9-20(13-21-14-20)19(25)23-10-5-6-15(12-23)22-18;3-2(4,5)1(6)7/h1-4,7-8,15,21H,5-6,9-14H2,(H,22,24);(H,6,7)/b4-3-;/t15-;/m0./s1
InChIKeyNVSKPGOMYWVVON-WSBQQBNDSA-N
MW469.46 g/mol
LogP1.97
Rot. Bonds

About (1S,12Z)-spiro[10-oxa-2,17-diazatricyclo[15.3.1.04,9]henicosa-4,6,8,12-tetraene-15,3'-azetidine]-3,16-dione;2,2,2-trifluoroacetic acid

(1S,12Z)-spiro[10-oxa-2,17-diazatricyclo[15.3.1.04,9]henicosa-4,6,8,12-tetraene-15,3'-azetidine]-3,16-dione;2,2,2-trifluoroacetic acid (PubChem CID 154879076) has the molecular formula C22H26F3N3O5 and a molecular weight of 469.46 g/mol. Its IUPAC name is (1S,12Z)-spiro[10-oxa-2,17-diazatricyclo[15.3.1.04,9]henicosa-4,6,8,12-tetraene-15,3'-azetidine]-3,16-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,12Z)-spiro[10-oxa-2,17-diazatricyclo[15.3.1.04,9]henicosa-4,6,8,12-tetraene-15,3'-azetidine]-3,16-dione;2,2,2-trifluoroacetic acid
PubChem CID154879076
Molecular FormulaC22H26F3N3O5
Molecular Weight469.46 g/mol
Exact Mass469.18
IUPAC Name(1S,12Z)-spiro[10-oxa-2,17-diazatricyclo[15.3.1.04,9]henicosa-4,6,8,12-tetraene-15,3'-azetidine]-3,16-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1N[C@H]2CCCN(C2)C(=O)C2(C/C=C\COc3ccccc31)CNC2
InChIInChI=1S/C20H25N3O3.C2HF3O2/c24-18-16-7-1-2-8-17(16)26-11-4-3-9-20(13-21-14-20)19(25)23-10-5-6-15(12-23)22-18;3-2(4,5)1(6)7/h1-4,7-8,15,21H,5-6,9-14H2,(H,22,24);(H,6,7)/b4-3-;/t15-;/m0./s1
InChIKeyNVSKPGOMYWVVON-WSBQQBNDSA-N
XLogP1.97
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 51.97
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 (1S,12Z)-spiro[10-oxa-2,17-diazatricyclo[15.3.1.04,9]henicosa-4,6,8,12-tetraene-15,3'-azetidine]-3,16-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,12Z)-spiro[10-oxa-2,17-diazatricyclo[15.3.1.04,9]henicosa-4,6,8,12-tetraene-15,3'-azetidine]-3,16-dione;2,2,2-trifluoroacetic acid (CID 154879076) is (1S,12Z)-spiro[10-oxa-2,17-diazatricyclo[15.3.1.04,9]henicosa-4,6,8,12-tetraene-15,3'-azetidine]-3,16-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,12Z)-spiro[10-oxa-2,17-diazatricyclo[15.3.1.04,9]henicosa-4,6,8,12-tetraene-15,3'-azetidine]-3,16-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,12Z)-spiro[10-oxa-2,17-diazatricyclo[15.3.1.04,9]henicosa-4,6,8,12-tetraene-15,3'-azetidine]-3,16-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1N[C@H]2CCCN(C2)C(=O)C2(C/C=C\COc3ccccc31)CNC2.
What is the InChIKey of (1S,12Z)-spiro[10-oxa-2,17-diazatricyclo[15.3.1.04,9]henicosa-4,6,8,12-tetraene-15,3'-azetidine]-3,16-dione;2,2,2-trifluoroacetic acid?
The InChIKey is NVSKPGOMYWVVON-WSBQQBNDSA-N. The full InChI is InChI=1S/C20H25N3O3.C2HF3O2/c24-18-16-7-1-2-8-17(16)26-11-4-3-9-20(13-21-14-20)19(25)23-10-5-6-15(12-23)22-18;3-2(4,5)1(6)7/h1-4,7-8,15,21H,5-6,9-14H2,(H,22,24);(H,6,7)/b4-3-;/t15-;/m0./s1.
What are the key properties of (1S,12Z)-spiro[10-oxa-2,17-diazatricyclo[15.3.1.04,9]henicosa-4,6,8,12-tetraene-15,3'-azetidine]-3,16-dione;2,2,2-trifluoroacetic acid?
(1S,12Z)-spiro[10-oxa-2,17-diazatricyclo[15.3.1.04,9]henicosa-4,6,8,12-tetraene-15,3'-azetidine]-3,16-dione;2,2,2-trifluoroacetic acid has a molecular weight of 469.46 g/mol, XLogP of 1.97, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12Z)-spiro[10-oxa-2,17-diazatricyclo[15.3.1.04,9]henicosa-4,6,8,12-tetraene-15,3'-azetidine]-3,16-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154879076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).