cyclobutyl-[5-[(2-fluorophenyl)methyl]spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,4'-piperidine]-1'-yl]methanone

C26H29FN4O — CID 142475573

IUPACcyclobutyl-[5-[(2-fluorophenyl)methyl]spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,4'-piperidine]-1'-yl]methanone
SMILESO=C(C1CCC1)N1CCC2(CC1)CN(Cc1ccccc1F)Cc1[nH]c3ncccc3c12
InChIInChI=1S/C26H29FN4O/c27-21-9-2-1-5-19(21)15-30-16-22-23(20-8-4-12-28-24(20)29-22)26(17-30)10-13-31(14-11-26)25(32)18-6-3-7-18/h1-2,4-5,8-9,12,18H,3,6-7,10-11,13-17H2,(H,28,29)
InChIKeyOXXXQAMIJBFSCT-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.38
Rot. Bonds3

About cyclobutyl-[5-[(2-fluorophenyl)methyl]spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,4'-piperidine]-1'-yl]methanone

cyclobutyl-[5-[(2-fluorophenyl)methyl]spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,4'-piperidine]-1'-yl]methanone (PubChem CID 142475573) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is cyclobutyl-[5-[(2-fluorophenyl)methyl]spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[5-[(2-fluorophenyl)methyl]spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,4'-piperidine]-1'-yl]methanone
PubChem CID142475573
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC Namecyclobutyl-[5-[(2-fluorophenyl)methyl]spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,4'-piperidine]-1'-yl]methanone
SMILESO=C(C1CCC1)N1CCC2(CC1)CN(Cc1ccccc1F)Cc1[nH]c3ncccc3c12
InChIInChI=1S/C26H29FN4O/c27-21-9-2-1-5-19(21)15-30-16-22-23(20-8-4-12-28-24(20)29-22)26(17-30)10-13-31(14-11-26)25(32)18-6-3-7-18/h1-2,4-5,8-9,12,18H,3,6-7,10-11,13-17H2,(H,28,29)
InChIKeyOXXXQAMIJBFSCT-UHFFFAOYSA-N
XLogP4.38
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[5-[(2-fluorophenyl)methyl]spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,4'-piperidine]-1'-yl]methanone?
The IUPAC name of cyclobutyl-[5-[(2-fluorophenyl)methyl]spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,4'-piperidine]-1'-yl]methanone (CID 142475573) is cyclobutyl-[5-[(2-fluorophenyl)methyl]spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for cyclobutyl-[5-[(2-fluorophenyl)methyl]spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for cyclobutyl-[5-[(2-fluorophenyl)methyl]spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,4'-piperidine]-1'-yl]methanone is O=C(C1CCC1)N1CCC2(CC1)CN(Cc1ccccc1F)Cc1[nH]c3ncccc3c12.
What is the InChIKey of cyclobutyl-[5-[(2-fluorophenyl)methyl]spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,4'-piperidine]-1'-yl]methanone?
The InChIKey is OXXXQAMIJBFSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O/c27-21-9-2-1-5-19(21)15-30-16-22-23(20-8-4-12-28-24(20)29-22)26(17-30)10-13-31(14-11-26)25(32)18-6-3-7-18/h1-2,4-5,8-9,12,18H,3,6-7,10-11,13-17H2,(H,28,29).
What are the key properties of cyclobutyl-[5-[(2-fluorophenyl)methyl]spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,4'-piperidine]-1'-yl]methanone?
cyclobutyl-[5-[(2-fluorophenyl)methyl]spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,4'-piperidine]-1'-yl]methanone has a molecular weight of 432.54 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[5-[(2-fluorophenyl)methyl]spiro[5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-3,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 142475573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).