11-(4-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

C16H15N3O2 — CID 807711

IUPAC11-(4-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCC4)cc1
InChIInChI=1S/C16H15N3O2/c1-21-11-7-5-10(6-8-11)14-9-15-17-13-4-2-3-12(13)16(20)19(15)18-14/h5-9,18H,2-4H2,1H3
InChIKeyQYULSCWORPWUBX-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.19
Rot. Bonds2

About 11-(4-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one

11-(4-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 807711) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 11-(4-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name11-(4-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID807711
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name11-(4-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCOc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCC4)cc1
InChIInChI=1S/C16H15N3O2/c1-21-11-7-5-10(6-8-11)14-9-15-17-13-4-2-3-12(13)16(20)19(15)18-14/h5-9,18H,2-4H2,1H3
InChIKeyQYULSCWORPWUBX-UHFFFAOYSA-N
XLogP2.19
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-(4-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 11-(4-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 807711) is 11-(4-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 11-(4-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 11-(4-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCC4)cc1.
What is the InChIKey of 11-(4-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is QYULSCWORPWUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-21-11-7-5-10(6-8-11)14-9-15-17-13-4-2-3-12(13)16(20)19(15)18-14/h5-9,18H,2-4H2,1H3.
What are the key properties of 11-(4-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
11-(4-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 281.32 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 807711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).