ethyl 6-(4-chlorophenyl)-2-methyl-7-oxo-4-phenyl-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylate

C23H22ClNO3 — CID 134126023

IUPACethyl 6-(4-chlorophenyl)-2-methyl-7-oxo-4-phenyl-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylate
SMILESCCOC(=O)C1C2C(=O)N(c3ccc(Cl)cc3)C1C(c1ccccc1)=CC2C
InChIInChI=1S/C23H22ClNO3/c1-3-28-23(27)20-19-14(2)13-18(15-7-5-4-6-8-15)21(20)25(22(19)26)17-11-9-16(24)10-12-17/h4-14,19-21H,3H2,1-2H3
InChIKeyQERKGGCTZQEONO-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.58
Rot. Bonds4

About ethyl 6-(4-chlorophenyl)-2-methyl-7-oxo-4-phenyl-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylate

ethyl 6-(4-chlorophenyl)-2-methyl-7-oxo-4-phenyl-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylate (PubChem CID 134126023) has the molecular formula C23H22ClNO3 and a molecular weight of 395.89 g/mol. Its IUPAC name is ethyl 6-(4-chlorophenyl)-2-methyl-7-oxo-4-phenyl-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chlorophenyl)-2-methyl-7-oxo-4-phenyl-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylate
PubChem CID134126023
Molecular FormulaC23H22ClNO3
Molecular Weight395.89 g/mol
Exact Mass395.13
IUPAC Nameethyl 6-(4-chlorophenyl)-2-methyl-7-oxo-4-phenyl-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylate
SMILESCCOC(=O)C1C2C(=O)N(c3ccc(Cl)cc3)C1C(c1ccccc1)=CC2C
InChIInChI=1S/C23H22ClNO3/c1-3-28-23(27)20-19-14(2)13-18(15-7-5-4-6-8-15)21(20)25(22(19)26)17-11-9-16(24)10-12-17/h4-14,19-21H,3H2,1-2H3
InChIKeyQERKGGCTZQEONO-UHFFFAOYSA-N
XLogP4.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 6-(4-chlorophenyl)-2-methyl-7-oxo-4-phenyl-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylate with MolForge

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Related Compounds

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diethyl (1S,3S,3aS,6aR)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chlorophenyl)-2-methyl-7-oxo-4-phenyl-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylate?
The IUPAC name of ethyl 6-(4-chlorophenyl)-2-methyl-7-oxo-4-phenyl-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylate (CID 134126023) is ethyl 6-(4-chlorophenyl)-2-methyl-7-oxo-4-phenyl-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylate.
What is the SMILES notation for ethyl 6-(4-chlorophenyl)-2-methyl-7-oxo-4-phenyl-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylate?
The canonical SMILES for ethyl 6-(4-chlorophenyl)-2-methyl-7-oxo-4-phenyl-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylate is CCOC(=O)C1C2C(=O)N(c3ccc(Cl)cc3)C1C(c1ccccc1)=CC2C.
What is the InChIKey of ethyl 6-(4-chlorophenyl)-2-methyl-7-oxo-4-phenyl-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylate?
The InChIKey is QERKGGCTZQEONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO3/c1-3-28-23(27)20-19-14(2)13-18(15-7-5-4-6-8-15)21(20)25(22(19)26)17-11-9-16(24)10-12-17/h4-14,19-21H,3H2,1-2H3.
What are the key properties of ethyl 6-(4-chlorophenyl)-2-methyl-7-oxo-4-phenyl-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylate?
ethyl 6-(4-chlorophenyl)-2-methyl-7-oxo-4-phenyl-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylate has a molecular weight of 395.89 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-chlorophenyl)-2-methyl-7-oxo-4-phenyl-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylate is sourced from PubChem (CID 134126023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).