2-[(4-methoxyphenyl)methyl]-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-3-one

C17H15N3O2 — CID 163258838

IUPAC2-[(4-methoxyphenyl)methyl]-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-3-one
SMILESCOc1ccc(CN2C(=O)c3ncnc4c3C2=CCC4)cc1
InChIInChI=1S/C17H15N3O2/c1-22-12-7-5-11(6-8-12)9-20-14-4-2-3-13-15(14)16(17(20)21)19-10-18-13/h4-8,10H,2-3,9H2,1H3
InChIKeyPUGWLLZVJKJOTJ-UHFFFAOYSA-N
MW293.33 g/mol
LogP2.43
Rot. Bonds3

About 2-[(4-methoxyphenyl)methyl]-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-3-one

2-[(4-methoxyphenyl)methyl]-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-3-one (PubChem CID 163258838) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-3-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-3-one
PubChem CID163258838
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name2-[(4-methoxyphenyl)methyl]-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-3-one
SMILESCOc1ccc(CN2C(=O)c3ncnc4c3C2=CCC4)cc1
InChIInChI=1S/C17H15N3O2/c1-22-12-7-5-11(6-8-12)9-20-14-4-2-3-13-15(14)16(17(20)21)19-10-18-13/h4-8,10H,2-3,9H2,1H3
InChIKeyPUGWLLZVJKJOTJ-UHFFFAOYSA-N
XLogP2.43
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-3-one?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-3-one (CID 163258838) is 2-[(4-methoxyphenyl)methyl]-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-3-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-3-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-3-one is COc1ccc(CN2C(=O)c3ncnc4c3C2=CCC4)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-3-one?
The InChIKey is PUGWLLZVJKJOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-22-12-7-5-11(6-8-12)9-20-14-4-2-3-13-15(14)16(17(20)21)19-10-18-13/h4-8,10H,2-3,9H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-3-one?
2-[(4-methoxyphenyl)methyl]-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-3-one has a molecular weight of 293.33 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-3-one is sourced from PubChem (CID 163258838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).