methyl 11,12-dihydrobenzo[c][1]benzazocine-6-carboxylate

C17H15NO2 — CID 11448478

IUPACmethyl 11,12-dihydrobenzo[c][1]benzazocine-6-carboxylate
SMILESCOC(=O)/C1=N/c2ccccc2CCc2ccccc21
InChIInChI=1S/C17H15NO2/c1-20-17(19)16-14-8-4-2-6-12(14)10-11-13-7-3-5-9-15(13)18-16/h2-9H,10-11H2,1H3/b18-16+
InChIKeyRAQRNGPFOJSRJP-FBMGVBCBSA-N
MW265.31 g/mol
LogP3.08
Rot. Bonds1

About methyl 11,12-dihydrobenzo[c][1]benzazocine-6-carboxylate

methyl 11,12-dihydrobenzo[c][1]benzazocine-6-carboxylate (PubChem CID 11448478) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 11,12-dihydrobenzo[c][1]benzazocine-6-carboxylate.

Molecular Properties

Compound Namemethyl 11,12-dihydrobenzo[c][1]benzazocine-6-carboxylate
PubChem CID11448478
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Namemethyl 11,12-dihydrobenzo[c][1]benzazocine-6-carboxylate
SMILESCOC(=O)/C1=N/c2ccccc2CCc2ccccc21
InChIInChI=1S/C17H15NO2/c1-20-17(19)16-14-8-4-2-6-12(14)10-11-13-7-3-5-9-15(13)18-16/h2-9H,10-11H2,1H3/b18-16+
InChIKeyRAQRNGPFOJSRJP-FBMGVBCBSA-N
XLogP3.08
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 11,12-dihydrobenzo[c][1]benzazocine-6-carboxylate?
The IUPAC name of methyl 11,12-dihydrobenzo[c][1]benzazocine-6-carboxylate (CID 11448478) is methyl 11,12-dihydrobenzo[c][1]benzazocine-6-carboxylate.
What is the SMILES notation for methyl 11,12-dihydrobenzo[c][1]benzazocine-6-carboxylate?
The canonical SMILES for methyl 11,12-dihydrobenzo[c][1]benzazocine-6-carboxylate is COC(=O)/C1=N/c2ccccc2CCc2ccccc21.
What is the InChIKey of methyl 11,12-dihydrobenzo[c][1]benzazocine-6-carboxylate?
The InChIKey is RAQRNGPFOJSRJP-FBMGVBCBSA-N. The full InChI is InChI=1S/C17H15NO2/c1-20-17(19)16-14-8-4-2-6-12(14)10-11-13-7-3-5-9-15(13)18-16/h2-9H,10-11H2,1H3/b18-16+.
What are the key properties of methyl 11,12-dihydrobenzo[c][1]benzazocine-6-carboxylate?
methyl 11,12-dihydrobenzo[c][1]benzazocine-6-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11,12-dihydrobenzo[c][1]benzazocine-6-carboxylate is sourced from PubChem (CID 11448478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).