11-(6-fluoro-3-pyridinyl)-5-(methoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C17H13FN4O — CID 122446307

IUPAC11-(6-fluoro-3-pyridinyl)-5-(methoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOCc1cc2[nH]c3nc(-c4ccc(F)nc4)ccc3c2cn1
InChIInChI=1S/C17H13FN4O/c1-23-9-11-6-15-13(8-19-11)12-3-4-14(21-17(12)22-15)10-2-5-16(18)20-7-10/h2-8H,9H2,1H3,(H,21,22)
InChIKeyABTMZMOUYURBBW-UHFFFAOYSA-N
MW308.32 g/mol
LogP3.46
Rot. Bonds3

About 11-(6-fluoro-3-pyridinyl)-5-(methoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

11-(6-fluoro-3-pyridinyl)-5-(methoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 122446307) has the molecular formula C17H13FN4O and a molecular weight of 308.32 g/mol. Its IUPAC name is 11-(6-fluoro-3-pyridinyl)-5-(methoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name11-(6-fluoro-3-pyridinyl)-5-(methoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID122446307
Molecular FormulaC17H13FN4O
Molecular Weight308.32 g/mol
Exact Mass308.11
IUPAC Name11-(6-fluoro-3-pyridinyl)-5-(methoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOCc1cc2[nH]c3nc(-c4ccc(F)nc4)ccc3c2cn1
InChIInChI=1S/C17H13FN4O/c1-23-9-11-6-15-13(8-19-11)12-3-4-14(21-17(12)22-15)10-2-5-16(18)20-7-10/h2-8H,9H2,1H3,(H,21,22)
InChIKeyABTMZMOUYURBBW-UHFFFAOYSA-N
XLogP3.46
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 11-(6-fluoro-3-pyridinyl)-5-(methoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(6-fluoro-3-pyridinyl)-5-(methoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 11-(6-fluoro-3-pyridinyl)-5-(methoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 122446307) is 11-(6-fluoro-3-pyridinyl)-5-(methoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 11-(6-fluoro-3-pyridinyl)-5-(methoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 11-(6-fluoro-3-pyridinyl)-5-(methoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is COCc1cc2[nH]c3nc(-c4ccc(F)nc4)ccc3c2cn1.
What is the InChIKey of 11-(6-fluoro-3-pyridinyl)-5-(methoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is ABTMZMOUYURBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O/c1-23-9-11-6-15-13(8-19-11)12-3-4-14(21-17(12)22-15)10-2-5-16(18)20-7-10/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of 11-(6-fluoro-3-pyridinyl)-5-(methoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
11-(6-fluoro-3-pyridinyl)-5-(methoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 308.32 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(6-fluoro-3-pyridinyl)-5-(methoxymethyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 122446307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).