1-[(6S)-3-pentylsulfanyl-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C26H30N4O3S — CID 6406529

IUPAC1-[(6S)-3-pentylsulfanyl-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC(C)C)cc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C26H30N4O3S/c1-5-6-9-16-34-26-27-24-23(28-29-26)21-10-7-8-11-22(21)30(18(4)31)25(33-24)19-12-14-20(15-13-19)32-17(2)3/h7-8,10-15,17,25H,5-6,9,16H2,1-4H3/t25-/m0/s1
InChIKeyXYQUOYQVVYBISH-VWLOTQADSA-N
MW478.62 g/mol
LogP6.05
Rot. Bonds8

About 1-[(6S)-3-pentylsulfanyl-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6S)-3-pentylsulfanyl-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6406529) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 1-[(6S)-3-pentylsulfanyl-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-3-pentylsulfanyl-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6406529
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name1-[(6S)-3-pentylsulfanyl-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC(C)C)cc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C26H30N4O3S/c1-5-6-9-16-34-26-27-24-23(28-29-26)21-10-7-8-11-22(21)30(18(4)31)25(33-24)19-12-14-20(15-13-19)32-17(2)3/h7-8,10-15,17,25H,5-6,9,16H2,1-4H3/t25-/m0/s1
InChIKeyXYQUOYQVVYBISH-VWLOTQADSA-N
XLogP6.05
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(6S)-3-pentylsulfanyl-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3-pentylsulfanyl-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6S)-3-pentylsulfanyl-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6406529) is 1-[(6S)-3-pentylsulfanyl-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6S)-3-pentylsulfanyl-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6S)-3-pentylsulfanyl-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC(C)C)cc1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[(6S)-3-pentylsulfanyl-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is XYQUOYQVVYBISH-VWLOTQADSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-5-6-9-16-34-26-27-24-23(28-29-26)21-10-7-8-11-22(21)30(18(4)31)25(33-24)19-12-14-20(15-13-19)32-17(2)3/h7-8,10-15,17,25H,5-6,9,16H2,1-4H3/t25-/m0/s1.
What are the key properties of 1-[(6S)-3-pentylsulfanyl-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6S)-3-pentylsulfanyl-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 478.62 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-3-pentylsulfanyl-6-(4-propan-2-yloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6406529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).