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

C16H11FN4O — CID 58354691

IUPAC12-fluoro-13-methoxy-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCOc1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12
InChIInChI=1S/C16H11FN4O/c1-22-15-11(17)7-20-16-14(15)10-5-12(19-8-13(10)21-16)9-3-2-4-18-6-9/h2-8H,1H3,(H,20,21)
InChIKeyFQBCCPKQVBYETA-UHFFFAOYSA-N
MW294.29 g/mol
LogP3.32
Rot. Bonds2

About 12-fluoro-13-methoxy-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-methoxy-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 58354691) has the molecular formula C16H11FN4O and a molecular weight of 294.29 g/mol. Its IUPAC name is 12-fluoro-13-methoxy-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-methoxy-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID58354691
Molecular FormulaC16H11FN4O
Molecular Weight294.29 g/mol
Exact Mass294.09
IUPAC Name12-fluoro-13-methoxy-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCOc1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12
InChIInChI=1S/C16H11FN4O/c1-22-15-11(17)7-20-16-14(15)10-5-12(19-8-13(10)21-16)9-3-2-4-18-6-9/h2-8H,1H3,(H,20,21)
InChIKeyFQBCCPKQVBYETA-UHFFFAOYSA-N
XLogP3.32
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-fluoro-13-methoxy-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-methoxy-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-methoxy-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 58354691) is 12-fluoro-13-methoxy-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-methoxy-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-methoxy-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is COc1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12.
What is the InChIKey of 12-fluoro-13-methoxy-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 FQBCCPKQVBYETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O/c1-22-15-11(17)7-20-16-14(15)10-5-12(19-8-13(10)21-16)9-3-2-4-18-6-9/h2-8H,1H3,(H,20,21).
What are the key properties of 12-fluoro-13-methoxy-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-methoxy-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 294.29 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-13-methoxy-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 58354691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).