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

C22H24N4O3S — CID 6405971

IUPAC(6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCSc1nnc2c(n1)O[C@H](c1cccc(OC)c1OC)Nc1ccccc1-2
InChIInChI=1S/C22H24N4O3S/c1-4-5-13-30-22-24-21-18(25-26-22)14-9-6-7-11-16(14)23-20(29-21)15-10-8-12-17(27-2)19(15)28-3/h6-12,20,23H,4-5,13H2,1-3H3/t20-/m1/s1
InChIKeyUJGLQGDBHYAKJR-HXUWFJFHSA-N
MW424.53 g/mol
LogP4.95
Rot. Bonds7

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

(6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6405971) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is (6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6405971
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name(6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCCSc1nnc2c(n1)O[C@H](c1cccc(OC)c1OC)Nc1ccccc1-2
InChIInChI=1S/C22H24N4O3S/c1-4-5-13-30-22-24-21-18(25-26-22)14-9-6-7-11-16(14)23-20(29-21)15-10-8-12-17(27-2)19(15)28-3/h6-12,20,23H,4-5,13H2,1-3H3/t20-/m1/s1
InChIKeyUJGLQGDBHYAKJR-HXUWFJFHSA-N
XLogP4.95
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.95
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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Related Compounds

(6R)-3-butylsulfanyl-6-naphthalen-1-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408398
2-[2-[(6R)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-6-methoxyphenoxy]acetate
CID 6406205
(6R)-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408390
6-(2-butoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410154
(6R)-6-(5-bromo-2-methoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408392
(6R)-3-butylsulfanyl-6-(2-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408282
(6R)-3-butylsulfanyl-6-(2,3-dichlorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 26367984
(6S)-6-(5-bromo-2-methoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405964
(6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41141089
(6S)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408218
(6S)-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408730
4-[(6S)-3-hexylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-dimethoxyphenol
CID 41221752

Frequently Asked Questions

What is the IUPAC name of (6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6405971) is (6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCCSc1nnc2c(n1)O[C@H](c1cccc(OC)c1OC)Nc1ccccc1-2.
What is the InChIKey of (6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is UJGLQGDBHYAKJR-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-4-5-13-30-22-24-21-18(25-26-22)14-9-6-7-11-16(14)23-20(29-21)15-10-8-12-17(27-2)19(15)28-3/h6-12,20,23H,4-5,13H2,1-3H3/t20-/m1/s1.
What are the key properties of (6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 424.53 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6405971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).