12-[(4-methoxyphenyl)methyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one

C20H19NO2 — CID 156565525

IUPAC12-[(4-methoxyphenyl)methyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one
SMILESCOc1ccc(CN2C3C=C(C)C(=O)C2c2ccccc23)cc1
InChIInChI=1S/C20H19NO2/c1-13-11-18-16-5-3-4-6-17(16)19(20(13)22)21(18)12-14-7-9-15(23-2)10-8-14/h3-11,18-19H,12H2,1-2H3
InChIKeyXLIAIWAGJWEUTB-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.82
Rot. Bonds3

About 12-[(4-methoxyphenyl)methyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one

12-[(4-methoxyphenyl)methyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one (PubChem CID 156565525) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 12-[(4-methoxyphenyl)methyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one.

Molecular Properties

Compound Name12-[(4-methoxyphenyl)methyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one
PubChem CID156565525
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name12-[(4-methoxyphenyl)methyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one
SMILESCOc1ccc(CN2C3C=C(C)C(=O)C2c2ccccc23)cc1
InChIInChI=1S/C20H19NO2/c1-13-11-18-16-5-3-4-6-17(16)19(20(13)22)21(18)12-14-7-9-15(23-2)10-8-14/h3-11,18-19H,12H2,1-2H3
InChIKeyXLIAIWAGJWEUTB-UHFFFAOYSA-N
XLogP3.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-[(4-methoxyphenyl)methyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one?
The IUPAC name of 12-[(4-methoxyphenyl)methyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one (CID 156565525) is 12-[(4-methoxyphenyl)methyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one.
What is the SMILES notation for 12-[(4-methoxyphenyl)methyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one?
The canonical SMILES for 12-[(4-methoxyphenyl)methyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one is COc1ccc(CN2C3C=C(C)C(=O)C2c2ccccc23)cc1.
What is the InChIKey of 12-[(4-methoxyphenyl)methyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one?
The InChIKey is XLIAIWAGJWEUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-13-11-18-16-5-3-4-6-17(16)19(20(13)22)21(18)12-14-7-9-15(23-2)10-8-14/h3-11,18-19H,12H2,1-2H3.
What are the key properties of 12-[(4-methoxyphenyl)methyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one?
12-[(4-methoxyphenyl)methyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one has a molecular weight of 305.38 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(4-methoxyphenyl)methyl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,10-tetraen-9-one is sourced from PubChem (CID 156565525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).