4-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaene

C14H8BrFN4O — CID 178156944

IUPAC4-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaene
SMILESFc1cc(Br)cnc1-n1cc2c(n1)-c1cccnc1OC2
InChIInChI=1S/C14H8BrFN4O/c15-9-4-11(16)13(18-5-9)20-6-8-7-21-14-10(12(8)19-20)2-1-3-17-14/h1-6H,7H2
InChIKeyOMYKKMYWJFZUBA-UHFFFAOYSA-N
MW347.15 g/mol
LogP3.12
Rot. Bonds1

About 4-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaene

4-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaene (PubChem CID 178156944) has the molecular formula C14H8BrFN4O and a molecular weight of 347.15 g/mol. Its IUPAC name is 4-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaene.

Molecular Properties

Compound Name4-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaene
PubChem CID178156944
Molecular FormulaC14H8BrFN4O
Molecular Weight347.15 g/mol
Exact Mass345.99
IUPAC Name4-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaene
SMILESFc1cc(Br)cnc1-n1cc2c(n1)-c1cccnc1OC2
InChIInChI=1S/C14H8BrFN4O/c15-9-4-11(16)13(18-5-9)20-6-8-7-21-14-10(12(8)19-20)2-1-3-17-14/h1-6H,7H2
InChIKeyOMYKKMYWJFZUBA-UHFFFAOYSA-N
XLogP3.12
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.15
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaene?
The IUPAC name of 4-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaene (CID 178156944) is 4-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaene.
What is the SMILES notation for 4-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaene?
The canonical SMILES for 4-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaene is Fc1cc(Br)cnc1-n1cc2c(n1)-c1cccnc1OC2.
What is the InChIKey of 4-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaene?
The InChIKey is OMYKKMYWJFZUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrFN4O/c15-9-4-11(16)13(18-5-9)20-6-8-7-21-14-10(12(8)19-20)2-1-3-17-14/h1-6H,7H2.
What are the key properties of 4-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaene?
4-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaene has a molecular weight of 347.15 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3,4,10-triazatricyclo[7.4.0.02,6]trideca-1(9),2,5,10,12-pentaene is sourced from PubChem (CID 178156944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).