(6R)-10-bromo-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C22H23BrN4O3S — CID 26366262

IUPAC(6R)-10-bromo-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCSc1nnc2c(n1)O[C@H](c1ccc(OC)cc1OC)Nc1ccc(Br)cc1-2
InChIInChI=1S/C22H23BrN4O3S/c1-4-5-10-31-22-25-21-19(26-27-22)16-11-13(23)6-9-17(16)24-20(30-21)15-8-7-14(28-2)12-18(15)29-3/h6-9,11-12,20,24H,4-5,10H2,1-3H3/t20-/m1/s1
InChIKeyJKUQBDLURWRBRM-HXUWFJFHSA-N
MW503.42 g/mol
LogP5.71
Rot. Bonds7

About (6R)-10-bromo-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6R)-10-bromo-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 26366262) has the molecular formula C22H23BrN4O3S and a molecular weight of 503.42 g/mol. Its IUPAC name is (6R)-10-bromo-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6R)-10-bromo-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID26366262
Molecular FormulaC22H23BrN4O3S
Molecular Weight503.42 g/mol
Exact Mass502.07
IUPAC Name(6R)-10-bromo-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCSc1nnc2c(n1)O[C@H](c1ccc(OC)cc1OC)Nc1ccc(Br)cc1-2
InChIInChI=1S/C22H23BrN4O3S/c1-4-5-10-31-22-25-21-19(26-27-22)16-11-13(23)6-9-17(16)24-20(30-21)15-8-7-14(28-2)12-18(15)29-3/h6-9,11-12,20,24H,4-5,10H2,1-3H3/t20-/m1/s1
InChIKeyJKUQBDLURWRBRM-HXUWFJFHSA-N
XLogP5.71
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.42
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (6R)-10-bromo-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6R)-10-bromo-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 26366262) is (6R)-10-bromo-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6R)-10-bromo-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6R)-10-bromo-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCSc1nnc2c(n1)O[C@H](c1ccc(OC)cc1OC)Nc1ccc(Br)cc1-2.
What is the InChIKey of (6R)-10-bromo-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is JKUQBDLURWRBRM-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23BrN4O3S/c1-4-5-10-31-22-25-21-19(26-27-22)16-11-13(23)6-9-17(16)24-20(30-21)15-8-7-14(28-2)12-18(15)29-3/h6-9,11-12,20,24H,4-5,10H2,1-3H3/t20-/m1/s1.
What are the key properties of (6R)-10-bromo-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6R)-10-bromo-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 503.42 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-10-bromo-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 26366262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).