(6S)-10-bromo-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C18H12BrClN4O3S — CID 40736633

IUPAC(6S)-10-bromo-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1Cl)OCO3)Nc1ccc(Br)cc1-2
InChIInChI=1S/C18H12BrClN4O3S/c1-28-18-22-17-15(23-24-18)10-4-8(19)2-3-12(10)21-16(27-17)9-5-13-14(6-11(9)20)26-7-25-13/h2-6,16,21H,7H2,1H3/t16-/m0/s1
InChIKeyDFKSOUINPFIVSA-INIZCTEOSA-N
MW479.74 g/mol
LogP4.91
Rot. Bonds2

About (6S)-10-bromo-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-10-bromo-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 40736633) has the molecular formula C18H12BrClN4O3S and a molecular weight of 479.74 g/mol. Its IUPAC name is (6S)-10-bromo-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-10-bromo-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID40736633
Molecular FormulaC18H12BrClN4O3S
Molecular Weight479.74 g/mol
Exact Mass477.95
IUPAC Name(6S)-10-bromo-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1Cl)OCO3)Nc1ccc(Br)cc1-2
InChIInChI=1S/C18H12BrClN4O3S/c1-28-18-22-17-15(23-24-18)10-4-8(19)2-3-12(10)21-16(27-17)9-5-13-14(6-11(9)20)26-7-25-13/h2-6,16,21H,7H2,1H3/t16-/m0/s1
InChIKeyDFKSOUINPFIVSA-INIZCTEOSA-N
XLogP4.91
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.74
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(6S)-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403901
(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)-10-bromo-6-(5-bromo-2-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41140938
(6R)-10-bromo-6-(2-chloro-6-fluorophenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408023
6-(1,3-benzodioxol-5-yl)-10-bromo-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2896220
(6S)-10-bromo-6-(2,5-dimethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403753
10-bromo-3-methylsulfanyl-6-thiophen-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2895137
4-[(6S)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chloro-6-methoxyphenol
CID 6408543
4-[(6R)-10-bromo-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-diethylaniline
CID 6406095
(6S)-3-benzylsulfanyl-6-(6-chloro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408690
(6R)-10-bromo-6-ethyl-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7012605
(6S)-10-bromo-6-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6401972

Frequently Asked Questions

What is the IUPAC name of (6S)-10-bromo-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-10-bromo-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 40736633) is (6S)-10-bromo-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-10-bromo-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-10-bromo-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CSc1nnc2c(n1)O[C@@H](c1cc3c(cc1Cl)OCO3)Nc1ccc(Br)cc1-2.
What is the InChIKey of (6S)-10-bromo-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is DFKSOUINPFIVSA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H12BrClN4O3S/c1-28-18-22-17-15(23-24-18)10-4-8(19)2-3-12(10)21-16(27-17)9-5-13-14(6-11(9)20)26-7-25-13/h2-6,16,21H,7H2,1H3/t16-/m0/s1.
What are the key properties of (6S)-10-bromo-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-10-bromo-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 479.74 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10-bromo-6-(6-chloro-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 40736633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).