1-[(6S)-6-(2-bromo-5-ethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

C24H25BrN4O3S — CID 6406383

IUPAC1-[(6S)-6-(2-bromo-5-ethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCSc1nnc2c(n1)O[C@@H](c1cc(OCC)ccc1Br)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C24H25BrN4O3S/c1-4-6-13-33-24-26-22-21(27-28-24)17-9-7-8-10-20(17)29(15(3)30)23(32-22)18-14-16(31-5-2)11-12-19(18)25/h7-12,14,23H,4-6,13H2,1-3H3/t23-/m0/s1
InChIKeyNNNHTARWZUJBCM-QHCPKHFHSA-N
MW529.46 g/mol
LogP6.04
Rot. Bonds7

About 1-[(6S)-6-(2-bromo-5-ethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

1-[(6S)-6-(2-bromo-5-ethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6406383) has the molecular formula C24H25BrN4O3S and a molecular weight of 529.46 g/mol. Its IUPAC name is 1-[(6S)-6-(2-bromo-5-ethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-6-(2-bromo-5-ethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6406383
Molecular FormulaC24H25BrN4O3S
Molecular Weight529.46 g/mol
Exact Mass528.08
IUPAC Name1-[(6S)-6-(2-bromo-5-ethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCSc1nnc2c(n1)O[C@@H](c1cc(OCC)ccc1Br)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C24H25BrN4O3S/c1-4-6-13-33-24-26-22-21(27-28-24)17-9-7-8-10-20(17)29(15(3)30)23(32-22)18-14-16(31-5-2)11-12-19(18)25/h7-12,14,23H,4-6,13H2,1-3H3/t23-/m0/s1
InChIKeyNNNHTARWZUJBCM-QHCPKHFHSA-N
XLogP6.04
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.46
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(6S)-6-(2-bromo-5-ethoxyphenyl)-3-butylsulfanyl-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)-6-(2-bromo-5-ethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[(6S)-6-(2-bromo-5-ethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6406383) is 1-[(6S)-6-(2-bromo-5-ethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[(6S)-6-(2-bromo-5-ethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[(6S)-6-(2-bromo-5-ethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCSc1nnc2c(n1)O[C@@H](c1cc(OCC)ccc1Br)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[(6S)-6-(2-bromo-5-ethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is NNNHTARWZUJBCM-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25BrN4O3S/c1-4-6-13-33-24-26-22-21(27-28-24)17-9-7-8-10-20(17)29(15(3)30)23(32-22)18-14-16(31-5-2)11-12-19(18)25/h7-12,14,23H,4-6,13H2,1-3H3/t23-/m0/s1.
What are the key properties of 1-[(6S)-6-(2-bromo-5-ethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[(6S)-6-(2-bromo-5-ethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 529.46 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-(2-bromo-5-ethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6406383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).