7-amino-11-phenyl-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one

C14H11N5O — CID 15044082

IUPAC7-amino-11-phenyl-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one
SMILESNc1nc(=O)c2cnn3c2n1CC=C3c1ccccc1
InChIInChI=1S/C14H11N5O/c15-14-17-12(20)10-8-16-19-11(6-7-18(14)13(10)19)9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,15,17,20)
InChIKeyAFRXXRQTYLNRSL-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.08
Rot. Bonds1

About 7-amino-11-phenyl-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one

7-amino-11-phenyl-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one (PubChem CID 15044082) has the molecular formula C14H11N5O and a molecular weight of 265.28 g/mol. Its IUPAC name is 7-amino-11-phenyl-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one.

Molecular Properties

Compound Name7-amino-11-phenyl-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one
PubChem CID15044082
Molecular FormulaC14H11N5O
Molecular Weight265.28 g/mol
Exact Mass265.10
IUPAC Name7-amino-11-phenyl-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one
SMILESNc1nc(=O)c2cnn3c2n1CC=C3c1ccccc1
InChIInChI=1S/C14H11N5O/c15-14-17-12(20)10-8-16-19-11(6-7-18(14)13(10)19)9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,15,17,20)
InChIKeyAFRXXRQTYLNRSL-UHFFFAOYSA-N
XLogP1.08
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-amino-11-phenyl-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one?
The IUPAC name of 7-amino-11-phenyl-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one (CID 15044082) is 7-amino-11-phenyl-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one.
What is the SMILES notation for 7-amino-11-phenyl-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one?
The canonical SMILES for 7-amino-11-phenyl-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one is Nc1nc(=O)c2cnn3c2n1CC=C3c1ccccc1.
What is the InChIKey of 7-amino-11-phenyl-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one?
The InChIKey is AFRXXRQTYLNRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O/c15-14-17-12(20)10-8-16-19-11(6-7-18(14)13(10)19)9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,15,17,20).
What are the key properties of 7-amino-11-phenyl-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one?
7-amino-11-phenyl-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one has a molecular weight of 265.28 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-11-phenyl-1,2,6,8-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,10-tetraen-5-one is sourced from PubChem (CID 15044082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).