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

C16H15N3O2 — CID 25021022

IUPAC11-(3-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCOc1cccc(-c2cc3nc4c(c(=O)n3[nH]2)CCC4)c1
InChIInChI=1S/C16H15N3O2/c1-21-11-5-2-4-10(8-11)14-9-15-17-13-7-3-6-12(13)16(20)19(15)18-14/h2,4-5,8-9,18H,3,6-7H2,1H3
InChIKeyOMXFJFNTHXYPLW-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.19
Rot. Bonds2

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

11-(3-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 25021022) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 11-(3-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name11-(3-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID25021022
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name11-(3-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESCOc1cccc(-c2cc3nc4c(c(=O)n3[nH]2)CCC4)c1
InChIInChI=1S/C16H15N3O2/c1-21-11-5-2-4-10(8-11)14-9-15-17-13-7-3-6-12(13)16(20)19(15)18-14/h2,4-5,8-9,18H,3,6-7H2,1H3
InChIKeyOMXFJFNTHXYPLW-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 ≤ 500281.31
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-(3-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 11-(3-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 25021022) is 11-(3-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-(3-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 11-(3-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is COc1cccc(-c2cc3nc4c(c(=O)n3[nH]2)CCC4)c1.
What is the InChIKey of 11-(3-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is OMXFJFNTHXYPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-21-11-5-2-4-10(8-11)14-9-15-17-13-7-3-6-12(13)16(20)19(15)18-14/h2,4-5,8-9,18H,3,6-7H2,1H3.
What are the key properties of 11-(3-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
11-(3-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 281.31 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-(3-methoxyphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 25021022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).