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

C21H22N4O3S — CID 6408218

IUPAC(6S)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)cc1OC)Nc1ccccc1-2
InChIInChI=1S/C21H22N4O3S/c1-4-11-29-21-23-20-18(24-25-21)14-7-5-6-8-16(14)22-19(28-20)15-10-9-13(26-2)12-17(15)27-3/h5-10,12,19,22H,4,11H2,1-3H3/t19-/m0/s1
InChIKeyPEOHOBFICBKUNY-IBGZPJMESA-N
MW410.50 g/mol
LogP4.56
Rot. Bonds6

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

(6S)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6408218) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is (6S)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6408218
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name(6S)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)cc1OC)Nc1ccccc1-2
InChIInChI=1S/C21H22N4O3S/c1-4-11-29-21-23-20-18(24-25-21)14-7-5-6-8-16(14)22-19(28-20)15-10-9-13(26-2)12-17(15)27-3/h5-10,12,19,22H,4,11H2,1-3H3/t19-/m0/s1
InChIKeyPEOHOBFICBKUNY-IBGZPJMESA-N
XLogP4.56
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R)-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408390
(6R)-6-(2,4-dimethoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 7514666
3-benzylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410225
(6R)-6-(2,4-dimethoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6407994
6-(3-methoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2858589
(6R)-10-bromo-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 26366262
3-ethylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6415533
6-(4-methoxy-3-methylphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6411477
(6R)-3-butylsulfanyl-6-(2,3-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6405971
(6R)-6-(2-methoxynaphthalen-1-yl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408227
(6R)-6-(2-methylphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6408748
(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 (6S)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6408218) is (6S)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCCSc1nnc2c(n1)O[C@@H](c1ccc(OC)cc1OC)Nc1ccccc1-2.
What is the InChIKey of (6S)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is PEOHOBFICBKUNY-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-4-11-29-21-23-20-18(24-25-21)14-7-5-6-8-16(14)22-19(28-20)15-10-9-13(26-2)12-17(15)27-3/h5-10,12,19,22H,4,11H2,1-3H3/t19-/m0/s1.
What are the key properties of (6S)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 410.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2,4-dimethoxyphenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6408218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).