methyl-(3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl)borinic acid

C16H20BN3O2 — CID 58551328

IUPACmethyl-(3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl)borinic acid
SMILESCB(O)N1CCC2(CC1)Oc1ncccc1-n1c(C)ccc12
InChIInChI=1S/C16H20BN3O2/c1-12-5-6-14-16(7-10-19(11-8-16)17(2)21)22-15-13(20(12)14)4-3-9-18-15/h3-6,9,21H,7-8,10-11H2,1-2H3
InChIKeyHFIJUKOQCCEFJF-UHFFFAOYSA-N
MW297.17 g/mol
LogP1.97
Rot. Bonds1

About methyl-(3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl)borinic acid

methyl-(3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl)borinic acid (PubChem CID 58551328) has the molecular formula C16H20BN3O2 and a molecular weight of 297.17 g/mol. Its IUPAC name is methyl-(3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl)borinic acid.

Molecular Properties

Compound Namemethyl-(3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl)borinic acid
PubChem CID58551328
Molecular FormulaC16H20BN3O2
Molecular Weight297.17 g/mol
Exact Mass297.16
IUPAC Namemethyl-(3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl)borinic acid
SMILESCB(O)N1CCC2(CC1)Oc1ncccc1-n1c(C)ccc12
InChIInChI=1S/C16H20BN3O2/c1-12-5-6-14-16(7-10-19(11-8-16)17(2)21)22-15-13(20(12)14)4-3-9-18-15/h3-6,9,21H,7-8,10-11H2,1-2H3
InChIKeyHFIJUKOQCCEFJF-UHFFFAOYSA-N
XLogP1.97
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl-(3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl)borinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl-(3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl)borinic acid?
The IUPAC name of methyl-(3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl)borinic acid (CID 58551328) is methyl-(3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl)borinic acid.
What is the SMILES notation for methyl-(3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl)borinic acid?
The canonical SMILES for methyl-(3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl)borinic acid is CB(O)N1CCC2(CC1)Oc1ncccc1-n1c(C)ccc12.
What is the InChIKey of methyl-(3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl)borinic acid?
The InChIKey is HFIJUKOQCCEFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BN3O2/c1-12-5-6-14-16(7-10-19(11-8-16)17(2)21)22-15-13(20(12)14)4-3-9-18-15/h3-6,9,21H,7-8,10-11H2,1-2H3.
What are the key properties of methyl-(3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl)borinic acid?
methyl-(3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl)borinic acid has a molecular weight of 297.17 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(3-methylspiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl)borinic acid is sourced from PubChem (CID 58551328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).