1-[6-(4-cyclopentyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C25H26N4O3S — CID 6414508

IUPAC1-[6-(4-cyclopentyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)OC(c1ccc(OC3CCCC3)cc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C25H26N4O3S/c1-3-33-25-26-23-22(27-28-25)20-10-6-7-11-21(20)29(16(2)30)24(32-23)17-12-14-19(15-13-17)31-18-8-4-5-9-18/h6-7,10-15,18,24H,3-5,8-9H2,1-2H3
InChIKeyDRFIYBAODSPBGD-UHFFFAOYSA-N
MW462.58 g/mol
LogP5.42
Rot. Bonds5

About 1-[6-(4-cyclopentyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[6-(4-cyclopentyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6414508) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 1-[6-(4-cyclopentyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[6-(4-cyclopentyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6414508
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name1-[6-(4-cyclopentyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCSc1nnc2c(n1)OC(c1ccc(OC3CCCC3)cc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C25H26N4O3S/c1-3-33-25-26-23-22(27-28-25)20-10-6-7-11-21(20)29(16(2)30)24(32-23)17-12-14-19(15-13-17)31-18-8-4-5-9-18/h6-7,10-15,18,24H,3-5,8-9H2,1-2H3
InChIKeyDRFIYBAODSPBGD-UHFFFAOYSA-N
XLogP5.42
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-cyclopentyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[6-(4-cyclopentyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6414508) is 1-[6-(4-cyclopentyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[6-(4-cyclopentyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[6-(4-cyclopentyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCSc1nnc2c(n1)OC(c1ccc(OC3CCCC3)cc1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[6-(4-cyclopentyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is DRFIYBAODSPBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-3-33-25-26-23-22(27-28-25)20-10-6-7-11-21(20)29(16(2)30)24(32-23)17-12-14-19(15-13-17)31-18-8-4-5-9-18/h6-7,10-15,18,24H,3-5,8-9H2,1-2H3.
What are the key properties of 1-[6-(4-cyclopentyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[6-(4-cyclopentyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 462.58 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-cyclopentyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6414508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).