5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride

C15H15ClN4O — CID 155823406

IUPAC5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride
SMILESCl.O=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CNCC2
InChIInChI=1S/C15H14N4O.ClH/c20-15-11-6-7-16-9-13(11)17-14-8-12(18-19(14)15)10-4-2-1-3-5-10;/h1-5,8,16,18H,6-7,9H2;1H
InChIKeyXMUKBUPGIOJSHP-UHFFFAOYSA-N
MW302.76 g/mol
LogP1.76
Rot. Bonds1

About 5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride

5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride (PubChem CID 155823406) has the molecular formula C15H15ClN4O and a molecular weight of 302.76 g/mol. Its IUPAC name is 5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride.

Molecular Properties

Compound Name5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride
PubChem CID155823406
Molecular FormulaC15H15ClN4O
Molecular Weight302.76 g/mol
Exact Mass302.09
IUPAC Name5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride
SMILESCl.O=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CNCC2
InChIInChI=1S/C15H14N4O.ClH/c20-15-11-6-7-16-9-13(11)17-14-8-12(18-19(14)15)10-4-2-1-3-5-10;/h1-5,8,16,18H,6-7,9H2;1H
InChIKeyXMUKBUPGIOJSHP-UHFFFAOYSA-N
XLogP1.76
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride?
The IUPAC name of 5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride (CID 155823406) is 5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride.
What is the SMILES notation for 5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride?
The canonical SMILES for 5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride is Cl.O=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CNCC2.
What is the InChIKey of 5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride?
The InChIKey is XMUKBUPGIOJSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O.ClH/c20-15-11-6-7-16-9-13(11)17-14-8-12(18-19(14)15)10-4-2-1-3-5-10;/h1-5,8,16,18H,6-7,9H2;1H.
What are the key properties of 5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride?
5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride has a molecular weight of 302.76 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one;hydrochloride is sourced from PubChem (CID 155823406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).