10-bromo-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C25H20BrClN4O2S — CID 6414343

IUPAC10-bromo-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)OC(c1cc(Cl)ccc1OCc1ccccc1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C25H20BrClN4O2S/c1-2-34-25-29-24-22(30-31-25)18-12-16(26)8-10-20(18)28-23(33-24)19-13-17(27)9-11-21(19)32-14-15-6-4-3-5-7-15/h3-13,23,28H,2,14H2,1H3
InChIKeyPSQPKJUHFYQPKO-UHFFFAOYSA-N
MW555.89 g/mol
LogP7.15
Rot. Bonds6

About 10-bromo-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

10-bromo-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6414343) has the molecular formula C25H20BrClN4O2S and a molecular weight of 555.89 g/mol. Its IUPAC name is 10-bromo-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name10-bromo-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6414343
Molecular FormulaC25H20BrClN4O2S
Molecular Weight555.89 g/mol
Exact Mass554.02
IUPAC Name10-bromo-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCSc1nnc2c(n1)OC(c1cc(Cl)ccc1OCc1ccccc1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C25H20BrClN4O2S/c1-2-34-25-29-24-22(30-31-25)18-12-16(26)8-10-20(18)28-23(33-24)19-13-17(27)9-11-21(19)32-14-15-6-4-3-5-7-15/h3-13,23,28H,2,14H2,1H3
InChIKeyPSQPKJUHFYQPKO-UHFFFAOYSA-N
XLogP7.15
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.89
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10-bromo-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

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Related Compounds

2-[2-(10-bromo-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenoxy]acetic acid
CID 2896236
(6S)-10-bromo-3-ethylsulfanyl-6-(2-methoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406100
(6S)-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408197
10-bromo-3-ethylsulfanyl-6-(2-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2924262
10-bromo-3-butylsulfanyl-6-(2-pentoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6414429
(6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41141089
(6R)-10-bromo-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 98159333
(6R)-6-(4-bromophenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403857
(6R)-3-methylsulfanyl-6-(2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406015
(6R)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41140938
3-ethylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6415533
(6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408392

Frequently Asked Questions

What is the IUPAC name of 10-bromo-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 10-bromo-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6414343) is 10-bromo-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 10-bromo-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 10-bromo-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCSc1nnc2c(n1)OC(c1cc(Cl)ccc1OCc1ccccc1)Nc1ccc(Br)cc1-2.
What is the InChIKey of 10-bromo-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is PSQPKJUHFYQPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrClN4O2S/c1-2-34-25-29-24-22(30-31-25)18-12-16(26)8-10-20(18)28-23(33-24)19-13-17(27)9-11-21(19)32-14-15-6-4-3-5-7-15/h3-13,23,28H,2,14H2,1H3.
What are the key properties of 10-bromo-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
10-bromo-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 555.89 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-6-(5-chloro-2-phenylmethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6414343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).