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

C20H24F3N3O5 — CID 171145596

IUPAC9-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid
SMILESCN1CCNC(=O)c2ccccc2OCC=CCC2(CNC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O3.C2HF3O2/c1-21-10-9-20-16(22)14-6-2-3-7-15(14)24-11-5-4-8-18(17(21)23)12-19-13-18;3-2(4,5)1(6)7/h2-7,19H,8-13H2,1H3,(H,20,22);(H,6,7)
InChIKeyBSBCKVSLNZWYBQ-UHFFFAOYSA-N
MW443.42 g/mol
LogP1.44
Rot. Bonds

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

9-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid (PubChem CID 171145596) has the molecular formula C20H24F3N3O5 and a molecular weight of 443.42 g/mol. Its IUPAC name is 9-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid
PubChem CID171145596
Molecular FormulaC20H24F3N3O5
Molecular Weight443.42 g/mol
Exact Mass443.17
IUPAC Name9-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid
SMILESCN1CCNC(=O)c2ccccc2OCC=CCC2(CNC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O3.C2HF3O2/c1-21-10-9-20-16(22)14-6-2-3-7-15(14)24-11-5-4-8-18(17(21)23)12-19-13-18;3-2(4,5)1(6)7/h2-7,19H,8-13H2,1H3,(H,20,22);(H,6,7)
InChIKeyBSBCKVSLNZWYBQ-UHFFFAOYSA-N
XLogP1.44
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(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
(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
CID 167911784
CID 167911784
(4E)-1'-benzoylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-8,13-dione
CID 110063336
(4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione
CID 177446883
(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
1'-(2-aminoacetyl)-5-methylspiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
CID 110074342
2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(2-ethylphenyl)acetamide
CID 110063612
tert-butyl (4E,10S)-10-benzyl-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,4'-piperidine]-1'-carboxylate
CID 133071803
2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 110063617
(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
(4Z,11S)-11-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,1'-cyclohexane]-8,13-dione
CID 166410321

Frequently Asked Questions

What is the IUPAC name of 9-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid (CID 171145596) is 9-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid is CN1CCNC(=O)c2ccccc2OCC=CCC2(CNC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 9-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid?
The InChIKey is BSBCKVSLNZWYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3.C2HF3O2/c1-21-10-9-20-16(22)14-6-2-3-7-15(14)24-11-5-4-8-18(17(21)23)12-19-13-18;3-2(4,5)1(6)7/h2-7,19H,8-13H2,1H3,(H,20,22);(H,6,7).
What are the key properties of 9-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid?
9-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid has a molecular weight of 443.42 g/mol, XLogP of 1.44, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylspiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-azetidine]-8,13-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171145596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).