(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

C15H17BrN4O — CID 178108167

IUPAC(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
SMILESC[C@H]1CC2(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)/t8-/m0/s1
InChIKeyMTEVYQGCPBOBPR-QMMMGPOBSA-N
MW349.23 g/mol
LogP2.21
Rot. Bonds

About (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

(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 (PubChem CID 178108167) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178108167
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC Name(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
SMILESC[C@H]1CC2(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)/t8-/m0/s1
InChIKeyMTEVYQGCPBOBPR-QMMMGPOBSA-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

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Related Compounds

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
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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CC2(CCNCC2)c2c1[nH]c1ncc(Br)nc1c2=O.
What is the InChIKey of (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?
The InChIKey is MTEVYQGCPBOBPR-QMMMGPOBSA-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)/t8-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 178108167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).