11-bromo-4-methylspiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-8-one

C15H17BrN4O — CID 178108312

IUPAC11-bromo-4-methylspiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-8-one
SMILESCC1CC2(CCNCC2)c2c1[nH]c1ncc(Br)nc1c2=O
InChIInChI=1S/C15H17BrN4O/c1-8-6-15(2-4-17-5-3-15)10-11(8)20-14-12(13(10)21)19-9(16)7-18-14/h7-8,17H,2-6H2,1H3,(H,18,20,21)
InChIKeyMTEVYQGCPBOBPR-UHFFFAOYSA-N
MW349.23 g/mol
LogP2.21
Rot. Bonds

About 11-bromo-4-methylspiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-8-one

11-bromo-4-methylspiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-8-one (PubChem CID 178108312) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is 11-bromo-4-methylspiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-8-one.

Molecular Properties

Compound Name11-bromo-4-methylspiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-8-one
PubChem CID178108312
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC Name11-bromo-4-methylspiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-8-one
SMILESCC1CC2(CCNCC2)c2c1[nH]c1ncc(Br)nc1c2=O
InChIInChI=1S/C15H17BrN4O/c1-8-6-15(2-4-17-5-3-15)10-11(8)20-14-12(13(10)21)19-9(16)7-18-14/h7-8,17H,2-6H2,1H3,(H,18,20,21)
InChIKeyMTEVYQGCPBOBPR-UHFFFAOYSA-N
XLogP2.21
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 11-bromo-4-methylspiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-8-one with MolForge

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Related Compounds

(4S)-11-bromo-4-methylspiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-8-one
CID 178108167
CID 178108174
CID 178108174
2-[(4S)-11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetic acid;ethane
CID 178108179
Tert-butyl 11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate
CID 178108186
tert-butyl (4S)-11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate
CID 178108202
tert-butyl (4S)-11-bromo-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate
CID 178108228
Tert-butyl 11-bromo-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-1'-carboxylate
CID 178108232
Ethyl 2-[11-(dimethylamino)-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetate
CID 178108263
Ethyl 2-[11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetate;hydrochloride
CID 178108274
2,10,13-Triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraen-8-one
CID 172413994
2-[(4S)-11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetic acid
CID 178108180
Ethyl 2-[11-(dimethylamino)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetate
CID 178108275

Frequently Asked Questions

What is the IUPAC name of 11-bromo-4-methylspiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-8-one?
The IUPAC name of 11-bromo-4-methylspiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-8-one (CID 178108312) is 11-bromo-4-methylspiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-8-one.
What is the SMILES notation for 11-bromo-4-methylspiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-8-one?
The canonical SMILES for 11-bromo-4-methylspiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-8-one is CC1CC2(CCNCC2)c2c1[nH]c1ncc(Br)nc1c2=O.
What is the InChIKey of 11-bromo-4-methylspiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-8-one?
The InChIKey is MTEVYQGCPBOBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O/c1-8-6-15(2-4-17-5-3-15)10-11(8)20-14-12(13(10)21)19-9(16)7-18-14/h7-8,17H,2-6H2,1H3,(H,18,20,21).
What are the key properties of 11-bromo-4-methylspiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-8-one?
11-bromo-4-methylspiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-8-one has a molecular weight of 349.23 g/mol, XLogP of 2.21, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-4-methylspiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-8-one is sourced from PubChem (CID 178108312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).