1-[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]ethanone

C17H16N4O2 — CID 163374412

IUPAC1-[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]ethanone
SMILESCC(=O)N1CCc2[nH]c3nnc(-c4ccccc4O)cc3c2C1
InChIInChI=1S/C17H16N4O2/c1-10(22)21-7-6-14-13(9-21)12-8-15(19-20-17(12)18-14)11-4-2-3-5-16(11)23/h2-5,8,23H,6-7,9H2,1H3,(H,18,20)
InChIKeyVJTUREIIAQHMBR-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.24
Rot. Bonds1

About 1-[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]ethanone

1-[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]ethanone (PubChem CID 163374412) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]ethanone.

Molecular Properties

Compound Name1-[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]ethanone
PubChem CID163374412
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name1-[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]ethanone
SMILESCC(=O)N1CCc2[nH]c3nnc(-c4ccccc4O)cc3c2C1
InChIInChI=1S/C17H16N4O2/c1-10(22)21-7-6-14-13(9-21)12-8-15(19-20-17(12)18-14)11-4-2-3-5-16(11)23/h2-5,8,23H,6-7,9H2,1H3,(H,18,20)
InChIKeyVJTUREIIAQHMBR-UHFFFAOYSA-N
XLogP2.24
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]ethanone?
The IUPAC name of 1-[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]ethanone (CID 163374412) is 1-[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]ethanone.
What is the SMILES notation for 1-[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]ethanone?
The canonical SMILES for 1-[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]ethanone is CC(=O)N1CCc2[nH]c3nnc(-c4ccccc4O)cc3c2C1.
What is the InChIKey of 1-[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]ethanone?
The InChIKey is VJTUREIIAQHMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-10(22)21-7-6-14-13(9-21)12-8-15(19-20-17(12)18-14)11-4-2-3-5-16(11)23/h2-5,8,23H,6-7,9H2,1H3,(H,18,20).
What are the key properties of 1-[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]ethanone?
1-[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]ethanone has a molecular weight of 308.34 g/mol, XLogP of 2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-(2-hydroxyphenyl)-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-4-yl]ethanone is sourced from PubChem (CID 163374412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).