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

C15H14N4O2 — CID 1266131

IUPAC11-(phenoxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESO=c1c2c(nc3nc(COc4ccccc4)[nH]n13)CCC2
InChIInChI=1S/C15H14N4O2/c20-14-11-7-4-8-12(11)16-15-17-13(18-19(14)15)9-21-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,16,17,18)
InChIKeyNTJTUCMXXRLUAU-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.49
Rot. Bonds3

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

11-(phenoxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (PubChem CID 1266131) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 11-(phenoxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.

Molecular Properties

Compound Name11-(phenoxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
PubChem CID1266131
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name11-(phenoxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
SMILESO=c1c2c(nc3nc(COc4ccccc4)[nH]n13)CCC2
InChIInChI=1S/C15H14N4O2/c20-14-11-7-4-8-12(11)16-15-17-13(18-19(14)15)9-21-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,16,17,18)
InChIKeyNTJTUCMXXRLUAU-UHFFFAOYSA-N
XLogP1.49
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-(phenoxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The IUPAC name of 11-(phenoxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one (CID 1266131) is 11-(phenoxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one.
What is the SMILES notation for 11-(phenoxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The canonical SMILES for 11-(phenoxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is O=c1c2c(nc3nc(COc4ccccc4)[nH]n13)CCC2.
What is the InChIKey of 11-(phenoxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
The InChIKey is NTJTUCMXXRLUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c20-14-11-7-4-8-12(11)16-15-17-13(18-19(14)15)9-21-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,16,17,18).
What are the key properties of 11-(phenoxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one?
11-(phenoxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one has a molecular weight of 282.30 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(phenoxymethyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one is sourced from PubChem (CID 1266131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).