1-[6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

C25H22N4O3S — CID 5494468

IUPAC1-[6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1c(OC)ccc2ccccc12
InChIInChI=1S/C25H22N4O3S/c1-4-20(30)29-18-12-8-7-11-17(18)22-23(26-25(33-3)28-27-22)32-24(29)21-16-10-6-5-9-15(16)13-14-19(21)31-2/h5-14,24H,4H2,1-3H3
InChIKeySUTNEJSFIYBFCD-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.26
Rot. Bonds4

About 1-[6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

1-[6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (PubChem CID 5494468) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-[6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
PubChem CID5494468
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name1-[6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1c(OC)ccc2ccccc12
InChIInChI=1S/C25H22N4O3S/c1-4-20(30)29-18-12-8-7-11-17(18)22-23(26-25(33-3)28-27-22)32-24(29)21-16-10-6-5-9-15(16)13-14-19(21)31-2/h5-14,24H,4H2,1-3H3
InChIKeySUTNEJSFIYBFCD-UHFFFAOYSA-N
XLogP5.26
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one 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 1-[6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The IUPAC name of 1-[6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one (CID 5494468) is 1-[6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one.
What is the SMILES notation for 1-[6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The canonical SMILES for 1-[6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is CCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1c1c(OC)ccc2ccccc12.
What is the InChIKey of 1-[6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
The InChIKey is SUTNEJSFIYBFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-4-20(30)29-18-12-8-7-11-17(18)22-23(26-25(33-3)28-27-22)32-24(29)21-16-10-6-5-9-15(16)13-14-19(21)31-2/h5-14,24H,4H2,1-3H3.
What are the key properties of 1-[6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one?
1-[6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one has a molecular weight of 458.54 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methoxynaphthalen-1-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one is sourced from PubChem (CID 5494468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).