methyl 11-[2-(1-methylpyrrol-2-yl)ethylimino]-6H-benzo[c][1]benzoxepine-2-carboxylate

C23H22N2O3 — CID 15093117

IUPACmethyl 11-[2-(1-methylpyrrol-2-yl)ethylimino]-6H-benzo[c][1]benzoxepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)/C(=N/CCc1cccn1C)c1ccccc1CO2
InChIInChI=1S/C23H22N2O3/c1-25-13-5-7-18(25)11-12-24-22-19-8-4-3-6-17(19)15-28-21-10-9-16(14-20(21)22)23(26)27-2/h3-10,13-14H,11-12,15H2,1-2H3/b24-22+
InChIKeyZLWBOLLXXSIJEQ-ZNTNEXAZSA-N
MW374.44 g/mol
LogP3.78
Rot. Bonds4

About methyl 11-[2-(1-methylpyrrol-2-yl)ethylimino]-6H-benzo[c][1]benzoxepine-2-carboxylate

methyl 11-[2-(1-methylpyrrol-2-yl)ethylimino]-6H-benzo[c][1]benzoxepine-2-carboxylate (PubChem CID 15093117) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is methyl 11-[2-(1-methylpyrrol-2-yl)ethylimino]-6H-benzo[c][1]benzoxepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 11-[2-(1-methylpyrrol-2-yl)ethylimino]-6H-benzo[c][1]benzoxepine-2-carboxylate
PubChem CID15093117
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Namemethyl 11-[2-(1-methylpyrrol-2-yl)ethylimino]-6H-benzo[c][1]benzoxepine-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)/C(=N/CCc1cccn1C)c1ccccc1CO2
InChIInChI=1S/C23H22N2O3/c1-25-13-5-7-18(25)11-12-24-22-19-8-4-3-6-17(19)15-28-21-10-9-16(14-20(21)22)23(26)27-2/h3-10,13-14H,11-12,15H2,1-2H3/b24-22+
InChIKeyZLWBOLLXXSIJEQ-ZNTNEXAZSA-N
XLogP3.78
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 11-[2-(1-methylpyrrol-2-yl)ethylimino]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The IUPAC name of methyl 11-[2-(1-methylpyrrol-2-yl)ethylimino]-6H-benzo[c][1]benzoxepine-2-carboxylate (CID 15093117) is methyl 11-[2-(1-methylpyrrol-2-yl)ethylimino]-6H-benzo[c][1]benzoxepine-2-carboxylate.
What is the SMILES notation for methyl 11-[2-(1-methylpyrrol-2-yl)ethylimino]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The canonical SMILES for methyl 11-[2-(1-methylpyrrol-2-yl)ethylimino]-6H-benzo[c][1]benzoxepine-2-carboxylate is COC(=O)c1ccc2c(c1)/C(=N/CCc1cccn1C)c1ccccc1CO2.
What is the InChIKey of methyl 11-[2-(1-methylpyrrol-2-yl)ethylimino]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The InChIKey is ZLWBOLLXXSIJEQ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-25-13-5-7-18(25)11-12-24-22-19-8-4-3-6-17(19)15-28-21-10-9-16(14-20(21)22)23(26)27-2/h3-10,13-14H,11-12,15H2,1-2H3/b24-22+.
What are the key properties of methyl 11-[2-(1-methylpyrrol-2-yl)ethylimino]-6H-benzo[c][1]benzoxepine-2-carboxylate?
methyl 11-[2-(1-methylpyrrol-2-yl)ethylimino]-6H-benzo[c][1]benzoxepine-2-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[2-(1-methylpyrrol-2-yl)ethylimino]-6H-benzo[c][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 15093117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).