12-fluoro-13-(6-methoxy-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C21H14FN5O — CID 44546797

IUPAC12-fluoro-13-(6-methoxy-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCOc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cn1
InChIInChI=1S/C21H14FN5O/c1-28-18-5-4-13(9-25-18)19-15(22)10-26-21-20(19)14-7-16(24-11-17(14)27-21)12-3-2-6-23-8-12/h2-11H,1H3,(H,26,27)
InChIKeyUAROGDJEJMFGPW-UHFFFAOYSA-N
MW371.38 g/mol
LogP4.38
Rot. Bonds3

About 12-fluoro-13-(6-methoxy-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

12-fluoro-13-(6-methoxy-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 44546797) has the molecular formula C21H14FN5O and a molecular weight of 371.38 g/mol. Its IUPAC name is 12-fluoro-13-(6-methoxy-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name12-fluoro-13-(6-methoxy-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID44546797
Molecular FormulaC21H14FN5O
Molecular Weight371.38 g/mol
Exact Mass371.12
IUPAC Name12-fluoro-13-(6-methoxy-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCOc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cn1
InChIInChI=1S/C21H14FN5O/c1-28-18-5-4-13(9-25-18)19-15(22)10-26-21-20(19)14-7-16(24-11-17(14)27-21)12-3-2-6-23-8-12/h2-11H,1H3,(H,26,27)
InChIKeyUAROGDJEJMFGPW-UHFFFAOYSA-N
XLogP4.38
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-fluoro-13-(6-methoxy-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-fluoro-13-(6-methoxy-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 12-fluoro-13-(6-methoxy-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 44546797) is 12-fluoro-13-(6-methoxy-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 12-fluoro-13-(6-methoxy-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 12-fluoro-13-(6-methoxy-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is COc1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cn1.
What is the InChIKey of 12-fluoro-13-(6-methoxy-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is UAROGDJEJMFGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN5O/c1-28-18-5-4-13(9-25-18)19-15(22)10-26-21-20(19)14-7-16(24-11-17(14)27-21)12-3-2-6-23-8-12/h2-11H,1H3,(H,26,27).
What are the key properties of 12-fluoro-13-(6-methoxy-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
12-fluoro-13-(6-methoxy-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 371.38 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-13-(6-methoxy-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 44546797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).