methyl 5-methoxybenzo[b][1]benzazepine-11-carboxylate

C17H15NO3 — CID 11208289

IUPACmethyl 5-methoxybenzo[b][1]benzazepine-11-carboxylate
SMILESCOC(=O)N1c2ccccc2C=C(OC)c2ccccc21
InChIInChI=1S/C17H15NO3/c1-20-16-11-12-7-3-5-9-14(12)18(17(19)21-2)15-10-6-4-8-13(15)16/h3-11H,1-2H3
InChIKeyKUNLJAIXGWRPFX-UHFFFAOYSA-N
MW281.31 g/mol
LogP4.05
Rot. Bonds1

About methyl 5-methoxybenzo[b][1]benzazepine-11-carboxylate

methyl 5-methoxybenzo[b][1]benzazepine-11-carboxylate (PubChem CID 11208289) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 5-methoxybenzo[b][1]benzazepine-11-carboxylate.

Molecular Properties

Compound Namemethyl 5-methoxybenzo[b][1]benzazepine-11-carboxylate
PubChem CID11208289
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Namemethyl 5-methoxybenzo[b][1]benzazepine-11-carboxylate
SMILESCOC(=O)N1c2ccccc2C=C(OC)c2ccccc21
InChIInChI=1S/C17H15NO3/c1-20-16-11-12-7-3-5-9-14(12)18(17(19)21-2)15-10-6-4-8-13(15)16/h3-11H,1-2H3
InChIKeyKUNLJAIXGWRPFX-UHFFFAOYSA-N
XLogP4.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxybenzo[b][1]benzazepine-11-carboxylate?
The IUPAC name of methyl 5-methoxybenzo[b][1]benzazepine-11-carboxylate (CID 11208289) is methyl 5-methoxybenzo[b][1]benzazepine-11-carboxylate.
What is the SMILES notation for methyl 5-methoxybenzo[b][1]benzazepine-11-carboxylate?
The canonical SMILES for methyl 5-methoxybenzo[b][1]benzazepine-11-carboxylate is COC(=O)N1c2ccccc2C=C(OC)c2ccccc21.
What is the InChIKey of methyl 5-methoxybenzo[b][1]benzazepine-11-carboxylate?
The InChIKey is KUNLJAIXGWRPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-20-16-11-12-7-3-5-9-14(12)18(17(19)21-2)15-10-6-4-8-13(15)16/h3-11H,1-2H3.
What are the key properties of methyl 5-methoxybenzo[b][1]benzazepine-11-carboxylate?
methyl 5-methoxybenzo[b][1]benzazepine-11-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxybenzo[b][1]benzazepine-11-carboxylate is sourced from PubChem (CID 11208289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).