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

C29H27BrN4O3S — CID 6415934

IUPAC1-[6-(5-bromo-2-phenylmethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCSc1nnc2c(n1)OC(c1cc(Br)ccc1OCc1ccccc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C29H27BrN4O3S/c1-3-4-16-38-29-31-27-26(32-33-29)22-12-8-9-13-24(22)34(19(2)35)28(37-27)23-17-21(30)14-15-25(23)36-18-20-10-6-5-7-11-20/h5-15,17,28H,3-4,16,18H2,1-2H3
InChIKeyFZOWFRRAEDHQSJ-UHFFFAOYSA-N
MW591.53 g/mol
LogP7.22
Rot. Bonds8

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

1-[6-(5-bromo-2-phenylmethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (PubChem CID 6415934) has the molecular formula C29H27BrN4O3S and a molecular weight of 591.53 g/mol. Its IUPAC name is 1-[6-(5-bromo-2-phenylmethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[6-(5-bromo-2-phenylmethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
PubChem CID6415934
Molecular FormulaC29H27BrN4O3S
Molecular Weight591.53 g/mol
Exact Mass590.10
IUPAC Name1-[6-(5-bromo-2-phenylmethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone
SMILESCCCCSc1nnc2c(n1)OC(c1cc(Br)ccc1OCc1ccccc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C29H27BrN4O3S/c1-3-4-16-38-29-31-27-26(32-33-29)22-12-8-9-13-24(22)34(19(2)35)28(37-27)23-17-21(30)14-15-25(23)36-18-20-10-6-5-7-11-20/h5-15,17,28H,3-4,16,18H2,1-2H3
InChIKeyFZOWFRRAEDHQSJ-UHFFFAOYSA-N
XLogP7.22
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.53
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(5-bromo-2-phenylmethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The IUPAC name of 1-[6-(5-bromo-2-phenylmethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone (CID 6415934) is 1-[6-(5-bromo-2-phenylmethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone.
What is the SMILES notation for 1-[6-(5-bromo-2-phenylmethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The canonical SMILES for 1-[6-(5-bromo-2-phenylmethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is CCCCSc1nnc2c(n1)OC(c1cc(Br)ccc1OCc1ccccc1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 1-[6-(5-bromo-2-phenylmethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
The InChIKey is FZOWFRRAEDHQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN4O3S/c1-3-4-16-38-29-31-27-26(32-33-29)22-12-8-9-13-24(22)34(19(2)35)28(37-27)23-17-21(30)14-15-25(23)36-18-20-10-6-5-7-11-20/h5-15,17,28H,3-4,16,18H2,1-2H3.
What are the key properties of 1-[6-(5-bromo-2-phenylmethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone?
1-[6-(5-bromo-2-phenylmethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone has a molecular weight of 591.53 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(5-bromo-2-phenylmethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone is sourced from PubChem (CID 6415934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).