3-fluoro-4-(2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)phenol

C19H15FN4O — CID 71537849

IUPAC3-fluoro-4-(2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)phenol
SMILESOc1ccc(C2CC=C3c4c(c[nH]c42)C=CC2=CN=CNN23)c(F)c1
InChIInChI=1S/C19H15FN4O/c20-16-7-13(25)3-4-14(16)15-5-6-17-18-11(8-22-19(15)18)1-2-12-9-21-10-23-24(12)17/h1-4,6-10,15,22,25H,5H2,(H,21,23)
InChIKeyMAOVTXUUMMMUGV-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.45
Rot. Bonds1

About 3-fluoro-4-(2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)phenol

3-fluoro-4-(2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)phenol (PubChem CID 71537849) has the molecular formula C19H15FN4O and a molecular weight of 334.35 g/mol. Its IUPAC name is 3-fluoro-4-(2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)phenol.

Molecular Properties

Compound Name3-fluoro-4-(2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)phenol
PubChem CID71537849
Molecular FormulaC19H15FN4O
Molecular Weight334.35 g/mol
Exact Mass334.12
IUPAC Name3-fluoro-4-(2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)phenol
SMILESOc1ccc(C2CC=C3c4c(c[nH]c42)C=CC2=CN=CNN23)c(F)c1
InChIInChI=1S/C19H15FN4O/c20-16-7-13(25)3-4-14(16)15-5-6-17-18-11(8-22-19(15)18)1-2-12-9-21-10-23-24(12)17/h1-4,6-10,15,22,25H,5H2,(H,21,23)
InChIKeyMAOVTXUUMMMUGV-UHFFFAOYSA-N
XLogP3.45
TPSA63.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-4-(2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)phenol?
The IUPAC name of 3-fluoro-4-(2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)phenol (CID 71537849) is 3-fluoro-4-(2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)phenol.
What is the SMILES notation for 3-fluoro-4-(2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)phenol?
The canonical SMILES for 3-fluoro-4-(2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)phenol is Oc1ccc(C2CC=C3c4c(c[nH]c42)C=CC2=CN=CNN23)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)phenol?
The InChIKey is MAOVTXUUMMMUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O/c20-16-7-13(25)3-4-14(16)15-5-6-17-18-11(8-22-19(15)18)1-2-12-9-21-10-23-24(12)17/h1-4,6-10,15,22,25H,5H2,(H,21,23).
What are the key properties of 3-fluoro-4-(2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)phenol?
3-fluoro-4-(2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)phenol has a molecular weight of 334.35 g/mol, XLogP of 3.45, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2,3,5,12-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),4,6,8,10,13(17)-hexaen-14-yl)phenol is sourced from PubChem (CID 71537849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).