[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

C22H19BrN4O3S — CID 6406756

IUPAC[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
SMILESC=CCSc1nnc2c(n1)O[C@H](c1ccc(OC(=O)CC)cc1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C22H19BrN4O3S/c1-3-11-31-22-25-21-19(26-27-22)16-12-14(23)7-10-17(16)24-20(30-21)13-5-8-15(9-6-13)29-18(28)4-2/h3,5-10,12,20,24H,1,4,11H2,2H3/t20-/m1/s1
InChIKeyKOXIRLKMSIQOAW-HXUWFJFHSA-N
MW499.39 g/mol
LogP5.40
Rot. Bonds6

About [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

[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 (PubChem CID 6406756) has the molecular formula C22H19BrN4O3S and a molecular weight of 499.39 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID6406756
Molecular FormulaC22H19BrN4O3S
Molecular Weight499.39 g/mol
Exact Mass498.04
IUPAC Name[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
SMILESC=CCSc1nnc2c(n1)O[C@H](c1ccc(OC(=O)CC)cc1)Nc1ccc(Br)cc1-2
InChIInChI=1S/C22H19BrN4O3S/c1-3-11-31-22-25-21-19(26-27-22)16-12-14(23)7-10-17(16)24-20(30-21)13-5-8-15(9-6-13)29-18(28)4-2/h3,5-10,12,20,24H,1,4,11H2,2H3/t20-/m1/s1
InChIKeyKOXIRLKMSIQOAW-HXUWFJFHSA-N
XLogP5.40
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.39
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [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 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

3-(10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
CID 22331345
4-(10-bromo-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoic acid
CID 2895210
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
(6R)-10-bromo-6-(4-ethoxyphenyl)-3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403750
[(6S)-10-bromo-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-(2-methoxyphenyl)methanone
CID 6409369
2-[4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
CID 6405847
(6S)-10-bromo-6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406159
(6R)-6-(4-methylphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6407934
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
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
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
N,N-diethyl-4-[(6S)-3-prop-2-enylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]aniline
CID 7348926

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CCSc1nnc2c(n1)O[C@H](c1ccc(OC(=O)CC)cc1)Nc1ccc(Br)cc1-2.
What is the InChIKey of [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?
The InChIKey is KOXIRLKMSIQOAW-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H19BrN4O3S/c1-3-11-31-22-25-21-19(26-27-22)16-12-14(23)7-10-17(16)24-20(30-21)13-5-8-15(9-6-13)29-18(28)4-2/h3,5-10,12,20,24H,1,4,11H2,2H3/t20-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 499.39 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 6406756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).