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

C25H21ClN4O3S — CID 6407824

IUPAC(6R)-3-benzylsulfanyl-6-(2-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCOc1cc(Cl)c([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1OC
InChIInChI=1S/C25H21ClN4O3S/c1-31-20-12-17(18(26)13-21(20)32-2)23-27-19-11-7-6-10-16(19)22-24(33-23)28-25(30-29-22)34-14-15-8-4-3-5-9-15/h3-13,23,27H,14H2,1-2H3/t23-/m1/s1
InChIKeyKIHVYPLDAAILSP-HSZRJFAPSA-N
MW492.99 g/mol
LogP6.00
Rot. Bonds6

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

(6R)-3-benzylsulfanyl-6-(2-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6407824) has the molecular formula C25H21ClN4O3S and a molecular weight of 492.99 g/mol. Its IUPAC name is (6R)-3-benzylsulfanyl-6-(2-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6R)-3-benzylsulfanyl-6-(2-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6407824
Molecular FormulaC25H21ClN4O3S
Molecular Weight492.99 g/mol
Exact Mass492.10
IUPAC Name(6R)-3-benzylsulfanyl-6-(2-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCOc1cc(Cl)c([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1OC
InChIInChI=1S/C25H21ClN4O3S/c1-31-20-12-17(18(26)13-21(20)32-2)23-27-19-11-7-6-10-16(19)22-24(33-23)28-25(30-29-22)34-14-15-8-4-3-5-9-15/h3-13,23,27H,14H2,1-2H3/t23-/m1/s1
InChIKeyKIHVYPLDAAILSP-HSZRJFAPSA-N
XLogP6.00
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.99
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6R)-3-benzylsulfanyl-6-(2-chloro-4,5-dimethoxyphenyl)-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

6-(2-chloro-4,5-dimethoxyphenyl)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 45037621
3-benzylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6410225
(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
(6S)-6-(2-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406352
[5-bromo-4-[3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenyl] acetate
CID 45037620
3-ethylsulfanyl-6-(2,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6415533
5-chloro-2-methoxy-4-(3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
CID 45037553
5-chloro-2-methoxy-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 26366248
(6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41141029
4-chloro-3-[(6R)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenol
CID 6406510
(6S)-3-[(4-methylphenyl)methylsulfanyl]-6-(2,3,4-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 41141028
4-[(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-methoxyphenol
CID 26366461

Frequently Asked Questions

What is the IUPAC name of (6R)-3-benzylsulfanyl-6-(2-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6R)-3-benzylsulfanyl-6-(2-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6407824) is (6R)-3-benzylsulfanyl-6-(2-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6R)-3-benzylsulfanyl-6-(2-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6R)-3-benzylsulfanyl-6-(2-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is COc1cc(Cl)c([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1OC.
What is the InChIKey of (6R)-3-benzylsulfanyl-6-(2-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is KIHVYPLDAAILSP-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H21ClN4O3S/c1-31-20-12-17(18(26)13-21(20)32-2)23-27-19-11-7-6-10-16(19)22-24(33-23)28-25(30-29-22)34-14-15-8-4-3-5-9-15/h3-13,23,27H,14H2,1-2H3/t23-/m1/s1.
What are the key properties of (6R)-3-benzylsulfanyl-6-(2-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6R)-3-benzylsulfanyl-6-(2-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 492.99 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-benzylsulfanyl-6-(2-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6407824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).