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

C18H17NO3 — CID 67081546

IUPACmethyl 5-ethoxybenzo[b][1]benzazepine-11-carboxylate
SMILESCCOC1=Cc2ccccc2N(C(=O)OC)c2ccccc21
InChIInChI=1S/C18H17NO3/c1-3-22-17-12-13-8-4-6-10-15(13)19(18(20)21-2)16-11-7-5-9-14(16)17/h4-12H,3H2,1-2H3
InChIKeyUUQIOVISLPOBIJ-UHFFFAOYSA-N
MW295.34 g/mol
LogP4.44
Rot. Bonds2

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

methyl 5-ethoxybenzo[b][1]benzazepine-11-carboxylate (PubChem CID 67081546) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 5-ethoxybenzo[b][1]benzazepine-11-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethoxybenzo[b][1]benzazepine-11-carboxylate
PubChem CID67081546
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Namemethyl 5-ethoxybenzo[b][1]benzazepine-11-carboxylate
SMILESCCOC1=Cc2ccccc2N(C(=O)OC)c2ccccc21
InChIInChI=1S/C18H17NO3/c1-3-22-17-12-13-8-4-6-10-15(13)19(18(20)21-2)16-11-7-5-9-14(16)17/h4-12H,3H2,1-2H3
InChIKeyUUQIOVISLPOBIJ-UHFFFAOYSA-N
XLogP4.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 54.44
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-ethoxybenzo[b][1]benzazepine-11-carboxylate?
The IUPAC name of methyl 5-ethoxybenzo[b][1]benzazepine-11-carboxylate (CID 67081546) is methyl 5-ethoxybenzo[b][1]benzazepine-11-carboxylate.
What is the SMILES notation for methyl 5-ethoxybenzo[b][1]benzazepine-11-carboxylate?
The canonical SMILES for methyl 5-ethoxybenzo[b][1]benzazepine-11-carboxylate is CCOC1=Cc2ccccc2N(C(=O)OC)c2ccccc21.
What is the InChIKey of methyl 5-ethoxybenzo[b][1]benzazepine-11-carboxylate?
The InChIKey is UUQIOVISLPOBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-3-22-17-12-13-8-4-6-10-15(13)19(18(20)21-2)16-11-7-5-9-14(16)17/h4-12H,3H2,1-2H3.
What are the key properties of methyl 5-ethoxybenzo[b][1]benzazepine-11-carboxylate?
methyl 5-ethoxybenzo[b][1]benzazepine-11-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethoxybenzo[b][1]benzazepine-11-carboxylate is sourced from PubChem (CID 67081546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).