4,12-dimethoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one

C12H15N3O3 — CID 115323552

IUPAC4,12-dimethoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
SMILESCOc1ccc2c(n1)N1CC(OC)CC1C(=O)N2
InChIInChI=1S/C12H15N3O3/c1-17-7-5-9-12(16)13-8-3-4-10(18-2)14-11(8)15(9)6-7/h3-4,7,9H,5-6H2,1-2H3,(H,13,16)
InChIKeyJZRLXXBUZLGWKN-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.64
Rot. Bonds2

About 4,12-dimethoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one

4,12-dimethoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one (PubChem CID 115323552) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4,12-dimethoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one.

Molecular Properties

Compound Name4,12-dimethoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
PubChem CID115323552
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4,12-dimethoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
SMILESCOc1ccc2c(n1)N1CC(OC)CC1C(=O)N2
InChIInChI=1S/C12H15N3O3/c1-17-7-5-9-12(16)13-8-3-4-10(18-2)14-11(8)15(9)6-7/h3-4,7,9H,5-6H2,1-2H3,(H,13,16)
InChIKeyJZRLXXBUZLGWKN-UHFFFAOYSA-N
XLogP0.64
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4,12-dimethoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one with MolForge

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Related Compounds

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CID 115502303
8-methoxy-2-(4-methylsulfanylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 3875203
2-(furan-2-yl)-8-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 3744126
3-hydroxy-6-methoxy-3,4-dihydro-1H-1,5-naphthyridin-2-one
CID 53414723
7-methoxy-5-propan-2-yl-3,4-dihydro-1H-pyrido[2,3-b][1,4]diazepin-2-one
CID 113287004
7-methoxy-3-methyl-3,4-dihydro-1H-pyrido[2,3-b][1,4]thiazepin-2-one
CID 105356139
(4S)-4-hydroxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
CID 73440614
(6aS,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 58658829
(10S)-4-fluoro-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;hydrochloride
CID 167438965
(3S,7R,8aS)-3-[(4-chlorophenyl)methyl]-7-methoxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 169042754
7-methoxy-3-propyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one
CID 115323583
1-(3-amino-6-methoxy-2-pyridinyl)pyrrolidine-3,4-diol
CID 106667349

Frequently Asked Questions

What is the IUPAC name of 4,12-dimethoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The IUPAC name of 4,12-dimethoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one (CID 115323552) is 4,12-dimethoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one.
What is the SMILES notation for 4,12-dimethoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The canonical SMILES for 4,12-dimethoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one is COc1ccc2c(n1)N1CC(OC)CC1C(=O)N2.
What is the InChIKey of 4,12-dimethoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
The InChIKey is JZRLXXBUZLGWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-17-7-5-9-12(16)13-8-3-4-10(18-2)14-11(8)15(9)6-7/h3-4,7,9H,5-6H2,1-2H3,(H,13,16).
What are the key properties of 4,12-dimethoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one?
4,12-dimethoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one has a molecular weight of 249.27 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dimethoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one is sourced from PubChem (CID 115323552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).