methyl 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate

C27H27NO3S — CID 10321305

IUPACmethyl 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(SCCN1CCc3ccccc3C1)c1ccccc1CO2
InChIInChI=1S/C27H27NO3S/c1-30-27(29)20-10-11-25-24(16-20)26(23-9-5-4-8-22(23)18-31-25)32-15-14-28-13-12-19-6-2-3-7-21(19)17-28/h2-11,16,26H,12-15,17-18H2,1H3
InChIKeyNCEXJLZUQJULNK-UHFFFAOYSA-N
MW445.58 g/mol
LogP5.25
Rot. Bonds5

About methyl 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate

methyl 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate (PubChem CID 10321305) has the molecular formula C27H27NO3S and a molecular weight of 445.58 g/mol. Its IUPAC name is methyl 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
PubChem CID10321305
Molecular FormulaC27H27NO3S
Molecular Weight445.58 g/mol
Exact Mass445.17
IUPAC Namemethyl 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(SCCN1CCc3ccccc3C1)c1ccccc1CO2
InChIInChI=1S/C27H27NO3S/c1-30-27(29)20-10-11-25-24(16-20)26(23-9-5-4-8-22(23)18-31-25)32-15-14-28-13-12-19-6-2-3-7-21(19)17-28/h2-11,16,26H,12-15,17-18H2,1H3
InChIKeyNCEXJLZUQJULNK-UHFFFAOYSA-N
XLogP5.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The IUPAC name of methyl 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate (CID 10321305) is methyl 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate.
What is the SMILES notation for methyl 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The canonical SMILES for methyl 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate is COC(=O)c1ccc2c(c1)C(SCCN1CCc3ccccc3C1)c1ccccc1CO2.
What is the InChIKey of methyl 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
The InChIKey is NCEXJLZUQJULNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3S/c1-30-27(29)20-10-11-25-24(16-20)26(23-9-5-4-8-22(23)18-31-25)32-15-14-28-13-12-19-6-2-3-7-21(19)17-28/h2-11,16,26H,12-15,17-18H2,1H3.
What are the key properties of methyl 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate?
methyl 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate has a molecular weight of 445.58 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 10321305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).