(4E,10S)-10-(2-methylpropyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-6,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid

C23H30F3N3O5 — CID 167832421

IUPAC(4E,10S)-10-(2-methylpropyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-6,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H]1CNC(=O)c2ccccc2OC/C=C/C2(CNC2)CC(=O)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3O3.C2HF3O2/c1-15(2)10-16-12-23-20(26)17-6-3-4-7-18(17)27-9-5-8-21(13-22-14-21)11-19(25)24-16;3-2(4,5)1(6)7/h3-8,15-16,22H,9-14H2,1-2H3,(H,23,26)(H,24,25);(H,6,7)/b8-5+;/t16-;/m0./s1
InChIKeySHCQTBLXDFACHQ-MENFPUQBSA-N
MW485.50 g/mol
LogP2.51
Rot. Bonds2

About (4E,10S)-10-(2-methylpropyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-6,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid

(4E,10S)-10-(2-methylpropyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-6,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid (PubChem CID 167832421) has the molecular formula C23H30F3N3O5 and a molecular weight of 485.50 g/mol. Its IUPAC name is (4E,10S)-10-(2-methylpropyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-6,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4E,10S)-10-(2-methylpropyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-6,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid
PubChem CID167832421
Molecular FormulaC23H30F3N3O5
Molecular Weight485.50 g/mol
Exact Mass485.21
IUPAC Name(4E,10S)-10-(2-methylpropyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-6,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H]1CNC(=O)c2ccccc2OC/C=C/C2(CNC2)CC(=O)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3O3.C2HF3O2/c1-15(2)10-16-12-23-20(26)17-6-3-4-7-18(17)27-9-5-8-21(13-22-14-21)11-19(25)24-16;3-2(4,5)1(6)7/h3-8,15-16,22H,9-14H2,1-2H3,(H,23,26)(H,24,25);(H,6,7)/b8-5+;/t16-;/m0./s1
InChIKeySHCQTBLXDFACHQ-MENFPUQBSA-N
XLogP2.51
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 52.51
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 (4E,10S)-10-(2-methylpropyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-6,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of (4E,10S)-10-(2-methylpropyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-6,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid (CID 167832421) is (4E,10S)-10-(2-methylpropyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-6,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4E,10S)-10-(2-methylpropyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-6,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4E,10S)-10-(2-methylpropyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-6,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid is CC(C)C[C@H]1CNC(=O)c2ccccc2OC/C=C/C2(CNC2)CC(=O)N1.O=C(O)C(F)(F)F.
What is the InChIKey of (4E,10S)-10-(2-methylpropyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-6,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid?
The InChIKey is SHCQTBLXDFACHQ-MENFPUQBSA-N. The full InChI is InChI=1S/C21H29N3O3.C2HF3O2/c1-15(2)10-16-12-23-20(26)17-6-3-4-7-18(17)27-9-5-8-21(13-22-14-21)11-19(25)24-16;3-2(4,5)1(6)7/h3-8,15-16,22H,9-14H2,1-2H3,(H,23,26)(H,24,25);(H,6,7)/b8-5+;/t16-;/m0./s1.
What are the key properties of (4E,10S)-10-(2-methylpropyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-6,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid?
(4E,10S)-10-(2-methylpropyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-6,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid has a molecular weight of 485.50 g/mol, XLogP of 2.51, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,10S)-10-(2-methylpropyl)spiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-6,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167832421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).