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

C18H20N4O7 — CID 12051527

IUPAC1-(7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)ethyl propan-2-yl carbonate
SMILESCOc1cc2[nH]c(=O)c3nnn(C(C)OC(=O)OC(C)C)c3c(=O)c2cc1OC
InChIInChI=1S/C18H20N4O7/c1-8(2)28-18(25)29-9(3)22-15-14(20-21-22)17(24)19-11-7-13(27-5)12(26-4)6-10(11)16(15)23/h6-9H,1-5H3,(H,19,24)
InChIKeyFLILANDUUOCPGA-UHFFFAOYSA-N
MW404.38 g/mol
LogP1.73
Rot. Bonds5

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

1-(7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)ethyl propan-2-yl carbonate (PubChem CID 12051527) has the molecular formula C18H20N4O7 and a molecular weight of 404.38 g/mol. Its IUPAC name is 1-(7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)ethyl propan-2-yl carbonate.

Molecular Properties

Compound Name1-(7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)ethyl propan-2-yl carbonate
PubChem CID12051527
Molecular FormulaC18H20N4O7
Molecular Weight404.38 g/mol
Exact Mass404.13
IUPAC Name1-(7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)ethyl propan-2-yl carbonate
SMILESCOc1cc2[nH]c(=O)c3nnn(C(C)OC(=O)OC(C)C)c3c(=O)c2cc1OC
InChIInChI=1S/C18H20N4O7/c1-8(2)28-18(25)29-9(3)22-15-14(20-21-22)17(24)19-11-7-13(27-5)12(26-4)6-10(11)16(15)23/h6-9H,1-5H3,(H,19,24)
InChIKeyFLILANDUUOCPGA-UHFFFAOYSA-N
XLogP1.73
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)ethyl propan-2-yl carbonate?
The IUPAC name of 1-(7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)ethyl propan-2-yl carbonate (CID 12051527) is 1-(7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)ethyl propan-2-yl carbonate.
What is the SMILES notation for 1-(7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)ethyl propan-2-yl carbonate?
The canonical SMILES for 1-(7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)ethyl propan-2-yl carbonate is COc1cc2[nH]c(=O)c3nnn(C(C)OC(=O)OC(C)C)c3c(=O)c2cc1OC.
What is the InChIKey of 1-(7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)ethyl propan-2-yl carbonate?
The InChIKey is FLILANDUUOCPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O7/c1-8(2)28-18(25)29-9(3)22-15-14(20-21-22)17(24)19-11-7-13(27-5)12(26-4)6-10(11)16(15)23/h6-9H,1-5H3,(H,19,24).
What are the key properties of 1-(7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)ethyl propan-2-yl carbonate?
1-(7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)ethyl propan-2-yl carbonate has a molecular weight of 404.38 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8-dimethoxy-4,10-dioxo-5H-triazolo[4,5-c][1]benzazepin-1-yl)ethyl propan-2-yl carbonate is sourced from PubChem (CID 12051527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).