13-fluoro-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-5-olate

C17H16FN4O- — CID 163671170

IUPAC13-fluoro-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-5-olate
SMILESCc1ccc(N2[N-][NH+]3C(=C2[O-])C(C)Cc2cccc(F)c23)cn1
InChIInChI=1S/C17H17FN4O/c1-10-8-12-4-3-5-14(18)16(12)22-15(10)17(23)21(20-22)13-7-6-11(2)19-9-13/h3-7,9-10,22-23H,8H2,1-2H3/p-1
InChIKeyJCQNIMNYSKMJKK-UHFFFAOYSA-M
MW311.34 g/mol
LogP1.49
Rot. Bonds1

About 13-fluoro-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-5-olate

13-fluoro-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-5-olate (PubChem CID 163671170) has the molecular formula C17H16FN4O- and a molecular weight of 311.34 g/mol. Its IUPAC name is 13-fluoro-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-5-olate.

Molecular Properties

Compound Name13-fluoro-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-5-olate
PubChem CID163671170
Molecular FormulaC17H16FN4O-
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name13-fluoro-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-5-olate
SMILESCc1ccc(N2[N-][NH+]3C(=C2[O-])C(C)Cc2cccc(F)c23)cn1
InChIInChI=1S/C17H17FN4O/c1-10-8-12-4-3-5-14(18)16(12)22-15(10)17(23)21(20-22)13-7-6-11(2)19-9-13/h3-7,9-10,22-23H,8H2,1-2H3/p-1
InChIKeyJCQNIMNYSKMJKK-UHFFFAOYSA-M
XLogP1.49
TPSA57.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 13-fluoro-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-5-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-fluoro-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-5-olate?
The IUPAC name of 13-fluoro-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-5-olate (CID 163671170) is 13-fluoro-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-5-olate.
What is the SMILES notation for 13-fluoro-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-5-olate?
The canonical SMILES for 13-fluoro-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-5-olate is Cc1ccc(N2[N-][NH+]3C(=C2[O-])C(C)Cc2cccc(F)c23)cn1.
What is the InChIKey of 13-fluoro-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-5-olate?
The InChIKey is JCQNIMNYSKMJKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17FN4O/c1-10-8-12-4-3-5-14(18)16(12)22-15(10)17(23)21(20-22)13-7-6-11(2)19-9-13/h3-7,9-10,22-23H,8H2,1-2H3/p-1.
What are the key properties of 13-fluoro-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-5-olate?
13-fluoro-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-5-olate has a molecular weight of 311.34 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-fluoro-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-5-olate is sourced from PubChem (CID 163671170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).