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

C21H19BrN4O3S — CID 6407826

IUPACmethyl 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
SMILESCCCSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)OC)cc1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C21H19BrN4O3S/c1-3-10-30-21-24-19-17(25-26-21)15-11-14(22)8-9-16(15)23-18(29-19)12-4-6-13(7-5-12)20(27)28-2/h4-9,11,18,23H,3,10H2,1-2H3/t18-/m0/s1
InChIKeyGFVQVOSZYHXLLV-SFHVURJKSA-N
MW487.38 g/mol
LogP5.09
Rot. Bonds5

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

methyl 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate (PubChem CID 6407826) has the molecular formula C21H19BrN4O3S and a molecular weight of 487.38 g/mol. Its IUPAC name is methyl 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
PubChem CID6407826
Molecular FormulaC21H19BrN4O3S
Molecular Weight487.38 g/mol
Exact Mass486.04
IUPAC Namemethyl 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
SMILESCCCSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)OC)cc1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C21H19BrN4O3S/c1-3-10-30-21-24-19-17(25-26-21)15-11-14(22)8-9-16(15)23-18(29-19)12-4-6-13(7-5-12)20(27)28-2/h4-9,11,18,23H,3,10H2,1-2H3/t18-/m0/s1
InChIKeyGFVQVOSZYHXLLV-SFHVURJKSA-N
XLogP5.09
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.38
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-(10-bromo-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoic acid
CID 2895210
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
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
10-bromo-6-(3-nitrophenyl)-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2934614
[4-[(6R)-10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] propanoate
CID 6406756
10-bromo-3-butylsulfanyl-6-(4-ethoxy-3-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 45037605
(6S)-10-bromo-3-butylsulfanyl-6-(3-fluorophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406419
(6R)-10-bromo-6-(4-ethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403750
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
methyl 4-[3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
CID 2895883
(6S)-10-bromo-3-butylsulfanyl-6-(3-chloro-4,5-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 98159376
(6R)-10-bromo-3-butylsulfanyl-6-(2,4-dimethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 26366262

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate?
The IUPAC name of 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) is methyl 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate?
The canonical SMILES for methyl 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate is CCCSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)OC)cc1)Nc1ccc(Br)cc1-2.
What is the InChIKey of methyl 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate?
The InChIKey is GFVQVOSZYHXLLV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19BrN4O3S/c1-3-10-30-21-24-19-17(25-26-21)15-11-14(22)8-9-16(15)23-18(29-19)12-4-6-13(7-5-12)20(27)28-2/h4-9,11,18,23H,3,10H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate?
methyl 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate has a molecular weight of 487.38 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate is sourced from PubChem (CID 6407826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).