7-[[4-(methoxymethyl)phenyl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C21H25NO — CID 10335386

IUPAC7-[[4-(methoxymethyl)phenyl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESCOCc1ccc(Cc2cc3c4c(c2)CCCN4CCC3)cc1
InChIInChI=1S/C21H25NO/c1-23-15-17-8-6-16(7-9-17)12-18-13-19-4-2-10-22-11-3-5-20(14-18)21(19)22/h6-9,13-14H,2-5,10-12,15H2,1H3
InChIKeyTZQUWRRBGXQDMU-UHFFFAOYSA-N
MW307.44 g/mol
LogP4.12
Rot. Bonds4

About 7-[[4-(methoxymethyl)phenyl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

7-[[4-(methoxymethyl)phenyl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 10335386) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 7-[[4-(methoxymethyl)phenyl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

Compound Name7-[[4-(methoxymethyl)phenyl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
PubChem CID10335386
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name7-[[4-(methoxymethyl)phenyl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESCOCc1ccc(Cc2cc3c4c(c2)CCCN4CCC3)cc1
InChIInChI=1S/C21H25NO/c1-23-15-17-8-6-16(7-9-17)12-18-13-19-4-2-10-22-11-3-5-20(14-18)21(19)22/h6-9,13-14H,2-5,10-12,15H2,1H3
InChIKeyTZQUWRRBGXQDMU-UHFFFAOYSA-N
XLogP4.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(methoxymethyl)phenyl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The IUPAC name of 7-[[4-(methoxymethyl)phenyl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 10335386) is 7-[[4-(methoxymethyl)phenyl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.
What is the SMILES notation for 7-[[4-(methoxymethyl)phenyl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The canonical SMILES for 7-[[4-(methoxymethyl)phenyl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is COCc1ccc(Cc2cc3c4c(c2)CCCN4CCC3)cc1.
What is the InChIKey of 7-[[4-(methoxymethyl)phenyl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The InChIKey is TZQUWRRBGXQDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-23-15-17-8-6-16(7-9-17)12-18-13-19-4-2-10-22-11-3-5-20(14-18)21(19)22/h6-9,13-14H,2-5,10-12,15H2,1H3.
What are the key properties of 7-[[4-(methoxymethyl)phenyl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
7-[[4-(methoxymethyl)phenyl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 307.44 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(methoxymethyl)phenyl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 10335386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).