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

C21H13FN4O — CID 44547847

IUPAC3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenol
SMILESOc1cccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)c1
InChIInChI=1S/C21H13FN4O/c22-16-10-25-21-20(19(16)12-3-1-5-14(27)7-12)15-8-17(24-11-18(15)26-21)13-4-2-6-23-9-13/h1-11,27H,(H,25,26)
InChIKeyNLNYCVZORGLPEC-UHFFFAOYSA-N
MW356.36 g/mol
LogP4.68
Rot. Bonds2

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

3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenol (PubChem CID 44547847) has the molecular formula C21H13FN4O and a molecular weight of 356.36 g/mol. Its IUPAC name is 3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenol.

Molecular Properties

Compound Name3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenol
PubChem CID44547847
Molecular FormulaC21H13FN4O
Molecular Weight356.36 g/mol
Exact Mass356.11
IUPAC Name3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenol
SMILESOc1cccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)c1
InChIInChI=1S/C21H13FN4O/c22-16-10-25-21-20(19(16)12-3-1-5-14(27)7-12)15-8-17(24-11-18(15)26-21)13-4-2-6-23-9-13/h1-11,27H,(H,25,26)
InChIKeyNLNYCVZORGLPEC-UHFFFAOYSA-N
XLogP4.68
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenol?
The IUPAC name of 3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenol (CID 44547847) is 3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenol.
What is the SMILES notation for 3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenol?
The canonical SMILES for 3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenol is Oc1cccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)c1.
What is the InChIKey of 3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenol?
The InChIKey is NLNYCVZORGLPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN4O/c22-16-10-25-21-20(19(16)12-3-1-5-14(27)7-12)15-8-17(24-11-18(15)26-21)13-4-2-6-23-9-13/h1-11,27H,(H,25,26).
What are the key properties of 3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenol?
3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenol has a molecular weight of 356.36 g/mol, XLogP of 4.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenol is sourced from PubChem (CID 44547847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).