methyl 11-(2-aminoethylsulfanyl)-9-bromo-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate

C18H18BrNO3S — CID 10070001

IUPACmethyl 11-(2-aminoethylsulfanyl)-9-bromo-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(SCCN)c1cc(Br)ccc1CO2
InChIInChI=1S/C18H18BrNO3S/c1-22-18(21)11-3-5-16-15(8-11)17(24-7-6-20)14-9-13(19)4-2-12(14)10-23-16/h2-5,8-9,17H,6-7,10,20H2,1H3
InChIKeyAAQRWXMRVGJGPX-UHFFFAOYSA-N
MW408.32 g/mol
LogP3.91
Rot. Bonds4

About methyl 11-(2-aminoethylsulfanyl)-9-bromo-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate

methyl 11-(2-aminoethylsulfanyl)-9-bromo-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate (PubChem CID 10070001) has the molecular formula C18H18BrNO3S and a molecular weight of 408.32 g/mol. Its IUPAC name is methyl 11-(2-aminoethylsulfanyl)-9-bromo-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 11-(2-aminoethylsulfanyl)-9-bromo-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
PubChem CID10070001
Molecular FormulaC18H18BrNO3S
Molecular Weight408.32 g/mol
Exact Mass407.02
IUPAC Namemethyl 11-(2-aminoethylsulfanyl)-9-bromo-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(SCCN)c1cc(Br)ccc1CO2
InChIInChI=1S/C18H18BrNO3S/c1-22-18(21)11-3-5-16-15(8-11)17(24-7-6-20)14-9-13(19)4-2-12(14)10-23-16/h2-5,8-9,17H,6-7,10,20H2,1H3
InChIKeyAAQRWXMRVGJGPX-UHFFFAOYSA-N
XLogP3.91
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 11-(2-aminoethylsulfanyl)-9-bromo-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate 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 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 10339495
methyl 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 10321305
methyl 11-[2-[(2-methyl-3H-thiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 67835352
methyl (11S)-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-9-carboxylate
CID 125471253
[11-[2-(benzenesulfonamido)ethylsulfanyl]-9-bromo-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
CID 67836338
methyl 11-formamido-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 21162715
methyl 2-(2-aminoethylsulfanyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylate
CID 10042003
methyl 11-(1-cyano-2-ethoxy-2-oxoethyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 10338847
11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
CID 3078928
methyl 2-[11-(2-iodoethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetate
CID 10411622
ethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 13456007
(11S)-2,9-dibromo-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde
CID 125471015

Frequently Asked Questions

What is the IUPAC name of methyl 11-(2-aminoethylsulfanyl)-9-bromo-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The IUPAC name of methyl 11-(2-aminoethylsulfanyl)-9-bromo-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate (CID 10070001) is methyl 11-(2-aminoethylsulfanyl)-9-bromo-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate.
What is the SMILES notation for methyl 11-(2-aminoethylsulfanyl)-9-bromo-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The canonical SMILES for methyl 11-(2-aminoethylsulfanyl)-9-bromo-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate is COC(=O)c1ccc2c(c1)C(SCCN)c1cc(Br)ccc1CO2.
What is the InChIKey of methyl 11-(2-aminoethylsulfanyl)-9-bromo-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The InChIKey is AAQRWXMRVGJGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3S/c1-22-18(21)11-3-5-16-15(8-11)17(24-7-6-20)14-9-13(19)4-2-12(14)10-23-16/h2-5,8-9,17H,6-7,10,20H2,1H3.
What are the key properties of methyl 11-(2-aminoethylsulfanyl)-9-bromo-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
methyl 11-(2-aminoethylsulfanyl)-9-bromo-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate has a molecular weight of 408.32 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-(2-aminoethylsulfanyl)-9-bromo-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 10070001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).