4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-dimethylaniline

C21H22BrN5OS — CID 6408474

IUPAC4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-dimethylaniline
SMILESCCCSc1nnc2c(n1)O[C@@H](c1ccc(N(C)C)cc1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C21H22BrN5OS/c1-4-11-29-21-24-20-18(25-26-21)16-12-14(22)7-10-17(16)23-19(28-20)13-5-8-15(9-6-13)27(2)3/h5-10,12,19,23H,4,11H2,1-3H3/t19-/m0/s1
InChIKeyDPYWLKTWJLMHFQ-IBGZPJMESA-N
MW472.41 g/mol
LogP5.37
Rot. Bonds5

About 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-dimethylaniline

4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-dimethylaniline (PubChem CID 6408474) has the molecular formula C21H22BrN5OS and a molecular weight of 472.41 g/mol. Its IUPAC name is 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-dimethylaniline
PubChem CID6408474
Molecular FormulaC21H22BrN5OS
Molecular Weight472.41 g/mol
Exact Mass471.07
IUPAC Name4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-dimethylaniline
SMILESCCCSc1nnc2c(n1)O[C@@H](c1ccc(N(C)C)cc1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C21H22BrN5OS/c1-4-11-29-21-24-20-18(25-26-21)16-12-14(22)7-10-17(16)23-19(28-20)13-5-8-15(9-6-13)27(2)3/h5-10,12,19,23H,4,11H2,1-3H3/t19-/m0/s1
InChIKeyDPYWLKTWJLMHFQ-IBGZPJMESA-N
XLogP5.37
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.41
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-dimethylaniline 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

methyl 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
CID 6407826
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
4-(10-bromo-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoic acid
CID 2895210
N,N-dimethyl-4-[(6R)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
CID 6405990
10-bromo-6-(3-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2934614
N-[6-(4-bromophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-9-yl]hydroxylamine;hydrochloride
CID 162228492
(6S)-10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406419
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
10-bromo-3-butylsulfanyl-6-(4-ethoxy-3-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 45037605
(6R)-10-bromo-6-(4-ethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403750
6-(4-fluorophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2858962
10-bromo-3-butylsulfanyl-6-(5-methylfuran-2-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2895854

Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-dimethylaniline (CID 6408474) is 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-dimethylaniline is CCCSc1nnc2c(n1)O[C@@H](c1ccc(N(C)C)cc1)Nc1ccc(Br)cc1-2.
What is the InChIKey of 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-dimethylaniline?
The InChIKey is DPYWLKTWJLMHFQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22BrN5OS/c1-4-11-29-21-24-20-18(25-26-21)16-12-14(22)7-10-17(16)23-19(28-20)13-5-8-15(9-6-13)27(2)3/h5-10,12,19,23H,4,11H2,1-3H3/t19-/m0/s1.
What are the key properties of 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-dimethylaniline?
4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-dimethylaniline has a molecular weight of 472.41 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-N,N-dimethylaniline is sourced from PubChem (CID 6408474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).