methyl 5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2-carboxylate

C18H13NO2 — CID 10923795

IUPACmethyl 5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccccc3)cc3cccc1n32
InChIInChI=1S/C18H13NO2/c1-21-18(20)15-11-17-14(12-6-3-2-4-7-12)10-13-8-5-9-16(15)19(13)17/h2-11H,1H3
InChIKeyLMHZYPXNXRVENY-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.98
Rot. Bonds2

About methyl 5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2-carboxylate

methyl 5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2-carboxylate (PubChem CID 10923795) has the molecular formula C18H13NO2 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2-carboxylate
PubChem CID10923795
Molecular FormulaC18H13NO2
Molecular Weight275.31 g/mol
Exact Mass275.09
IUPAC Namemethyl 5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccccc3)cc3cccc1n32
InChIInChI=1S/C18H13NO2/c1-21-18(20)15-11-17-14(12-6-3-2-4-7-12)10-13-8-5-9-16(15)19(13)17/h2-11H,1H3
InChIKeyLMHZYPXNXRVENY-UHFFFAOYSA-N
XLogP3.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2-carboxylate?
The IUPAC name of methyl 5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2-carboxylate (CID 10923795) is methyl 5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2-carboxylate.
What is the SMILES notation for methyl 5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2-carboxylate?
The canonical SMILES for methyl 5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2-carboxylate is COC(=O)c1cc2c(-c3ccccc3)cc3cccc1n32.
What is the InChIKey of methyl 5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2-carboxylate?
The InChIKey is LMHZYPXNXRVENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO2/c1-21-18(20)15-11-17-14(12-6-3-2-4-7-12)10-13-8-5-9-16(15)19(13)17/h2-11H,1H3.
What are the key properties of methyl 5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2-carboxylate?
methyl 5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2-carboxylate has a molecular weight of 275.31 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2-carboxylate is sourced from PubChem (CID 10923795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).