5,12-dimethyl-5,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-trien-6-one

C13H17N3O — CID 167172411

IUPAC5,12-dimethyl-5,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-trien-6-one
SMILESCN1CCc2[nH]c3c(=O)n(C)ccc3c2CC1
InChIInChI=1S/C13H17N3O/c1-15-6-3-9-10-4-8-16(2)13(17)12(10)14-11(9)5-7-15/h4,8,14H,3,5-7H2,1-2H3
InChIKeyOZSGMUDUKRTESB-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.90
Rot. Bonds

About 5,12-dimethyl-5,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-trien-6-one

5,12-dimethyl-5,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-trien-6-one (PubChem CID 167172411) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 5,12-dimethyl-5,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-trien-6-one.

Molecular Properties

Compound Name5,12-dimethyl-5,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-trien-6-one
PubChem CID167172411
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name5,12-dimethyl-5,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-trien-6-one
SMILESCN1CCc2[nH]c3c(=O)n(C)ccc3c2CC1
InChIInChI=1S/C13H17N3O/c1-15-6-3-9-10-4-8-16(2)13(17)12(10)14-11(9)5-7-15/h4,8,14H,3,5-7H2,1-2H3
InChIKeyOZSGMUDUKRTESB-UHFFFAOYSA-N
XLogP0.90
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5,12-dimethyl-5,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-trien-6-one with MolForge

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Related Compounds

5-bromo-12-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 162388621
2-methyl-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one
CID 142873431
triethyl-(3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-8-yl)silane
CID 168762229
10-methoxy-3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
CID 154694334
8-chloro-9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
CID 168762160
(6-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(1-methylindol-4-yl)methanone
CID 56763650
6-methyl-4,5,7,8-tetrahydro-1H-pyrrolo[2,3-d]azepine
CID 143582940
5-cyclopropyloxy-12-methyl-4,6,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 168762150
17-methyl-17-azatetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2,4,6,8,10,12-heptaene
CID 12566036
11-methyl-11,15-diazatetracyclo[12.7.0.03,8.016,21]henicosa-1(14),3,5,7,16,18,20-heptaene
CID 45379370
4-hydroxy-8-methyl-1,7,9,10-tetrahydropyrido[4,3-f]quinoxaline-2,3-dione
CID 23193665
8-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
CID 168762206

Frequently Asked Questions

What is the IUPAC name of 5,12-dimethyl-5,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-trien-6-one?
The IUPAC name of 5,12-dimethyl-5,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-trien-6-one (CID 167172411) is 5,12-dimethyl-5,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-trien-6-one.
What is the SMILES notation for 5,12-dimethyl-5,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-trien-6-one?
The canonical SMILES for 5,12-dimethyl-5,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-trien-6-one is CN1CCc2[nH]c3c(=O)n(C)ccc3c2CC1.
What is the InChIKey of 5,12-dimethyl-5,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-trien-6-one?
The InChIKey is OZSGMUDUKRTESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-15-6-3-9-10-4-8-16(2)13(17)12(10)14-11(9)5-7-15/h4,8,14H,3,5-7H2,1-2H3.
What are the key properties of 5,12-dimethyl-5,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-trien-6-one?
5,12-dimethyl-5,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-trien-6-one has a molecular weight of 231.30 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-dimethyl-5,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-trien-6-one is sourced from PubChem (CID 167172411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).