(7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)methyl 2,2-dimethylpropanoate

C18H20N4O6 — CID 12051528

IUPAC(7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)methyl 2,2-dimethylpropanoate
SMILESCOc1cc2[nH]c(=O)c3nnn(COC(=O)C(C)(C)C)c3c(=O)c2cc1OC
InChIInChI=1S/C18H20N4O6/c1-18(2,3)17(25)28-8-22-14-13(20-21-22)16(24)19-10-7-12(27-5)11(26-4)6-9(10)15(14)23/h6-7H,8H2,1-5H3,(H,19,24)
InChIKeyDHQIGMSKVFBMDX-UHFFFAOYSA-N
MW388.38 g/mol
LogP1.20
Rot. Bonds4

About (7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)methyl 2,2-dimethylpropanoate

(7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)methyl 2,2-dimethylpropanoate (PubChem CID 12051528) has the molecular formula C18H20N4O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is (7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)methyl 2,2-dimethylpropanoate
PubChem CID12051528
Molecular FormulaC18H20N4O6
Molecular Weight388.38 g/mol
Exact Mass388.14
IUPAC Name(7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)methyl 2,2-dimethylpropanoate
SMILESCOc1cc2[nH]c(=O)c3nnn(COC(=O)C(C)(C)C)c3c(=O)c2cc1OC
InChIInChI=1S/C18H20N4O6/c1-18(2,3)17(25)28-8-22-14-13(20-21-22)16(24)19-10-7-12(27-5)11(26-4)6-9(10)15(14)23/h6-7H,8H2,1-5H3,(H,19,24)
InChIKeyDHQIGMSKVFBMDX-UHFFFAOYSA-N
XLogP1.20
TPSA125.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)methyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)methyl 2,2-dimethylpropanoate (CID 12051528) is (7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)methyl 2,2-dimethylpropanoate is COc1cc2[nH]c(=O)c3nnn(COC(=O)C(C)(C)C)c3c(=O)c2cc1OC.
What is the InChIKey of (7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)methyl 2,2-dimethylpropanoate?
The InChIKey is DHQIGMSKVFBMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6/c1-18(2,3)17(25)28-8-22-14-13(20-21-22)16(24)19-10-7-12(27-5)11(26-4)6-9(10)15(14)23/h6-7H,8H2,1-5H3,(H,19,24).
What are the key properties of (7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)methyl 2,2-dimethylpropanoate?
(7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)methyl 2,2-dimethylpropanoate has a molecular weight of 388.38 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 12051528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).