methyl 11-benzyl-1-(4-fluorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate

C29H28FNO2 — CID 139890046

IUPACmethyl 11-benzyl-1-(4-fluorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
SMILESCOC(=O)C12CN(Cc3ccccc3)CC1C1(c3ccc(F)cc3)CCC2c2ccccc21
InChIInChI=1S/C29H28FNO2/c1-33-27(32)29-19-31(17-20-7-3-2-4-8-20)18-26(29)28(21-11-13-22(30)14-12-21)16-15-25(29)23-9-5-6-10-24(23)28/h2-14,25-26H,15-19H2,1H3
InChIKeyFOEBQHQXHIRTEE-UHFFFAOYSA-N
MW441.55 g/mol
LogP5.29
Rot. Bonds4

About methyl 11-benzyl-1-(4-fluorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate

methyl 11-benzyl-1-(4-fluorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate (PubChem CID 139890046) has the molecular formula C29H28FNO2 and a molecular weight of 441.55 g/mol. Its IUPAC name is methyl 11-benzyl-1-(4-fluorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate.

Molecular Properties

Compound Namemethyl 11-benzyl-1-(4-fluorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
PubChem CID139890046
Molecular FormulaC29H28FNO2
Molecular Weight441.55 g/mol
Exact Mass441.21
IUPAC Namemethyl 11-benzyl-1-(4-fluorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
SMILESCOC(=O)C12CN(Cc3ccccc3)CC1C1(c3ccc(F)cc3)CCC2c2ccccc21
InChIInChI=1S/C29H28FNO2/c1-33-27(32)29-19-31(17-20-7-3-2-4-8-20)18-26(29)28(21-11-13-22(30)14-12-21)16-15-25(29)23-9-5-6-10-24(23)28/h2-14,25-26H,15-19H2,1H3
InChIKeyFOEBQHQXHIRTEE-UHFFFAOYSA-N
XLogP5.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 11-benzyl-1-(4-fluorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?
The IUPAC name of methyl 11-benzyl-1-(4-fluorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate (CID 139890046) is methyl 11-benzyl-1-(4-fluorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate.
What is the SMILES notation for methyl 11-benzyl-1-(4-fluorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?
The canonical SMILES for methyl 11-benzyl-1-(4-fluorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate is COC(=O)C12CN(Cc3ccccc3)CC1C1(c3ccc(F)cc3)CCC2c2ccccc21.
What is the InChIKey of methyl 11-benzyl-1-(4-fluorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?
The InChIKey is FOEBQHQXHIRTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO2/c1-33-27(32)29-19-31(17-20-7-3-2-4-8-20)18-26(29)28(21-11-13-22(30)14-12-21)16-15-25(29)23-9-5-6-10-24(23)28/h2-14,25-26H,15-19H2,1H3.
What are the key properties of methyl 11-benzyl-1-(4-fluorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate?
methyl 11-benzyl-1-(4-fluorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-benzyl-1-(4-fluorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate is sourced from PubChem (CID 139890046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).