2-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 71535321

IUPAC2-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)cc1F
InChIInChI=1S/C19H15FN4O/c20-15-7-11(2-6-17(15)25)14-4-5-16-18-12(8-22-19(14)18)1-3-13-9-21-10-23-24(13)16/h1-3,5-10,14,22,25H,4H2,(H,21,23)
InChIKeyTXTSZGGJWGWZKZ-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.45
Rot. Bonds1

About 2-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

2-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 71535321) has the molecular formula C19H15FN4O and a molecular weight of 334.35 g/mol. Its IUPAC name is 2-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 Name2-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 CID71535321
Molecular FormulaC19H15FN4O
Molecular Weight334.35 g/mol
Exact Mass334.12
IUPAC Name2-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)cc1F
InChIInChI=1S/C19H15FN4O/c20-15-7-11(2-6-17(15)25)14-4-5-16-18-12(8-22-19(14)18)1-3-13-9-21-10-23-24(13)16/h1-3,5-10,14,22,25H,4H2,(H,21,23)
InChIKeyTXTSZGGJWGWZKZ-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 2-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 2-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 2-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 71535321) is 2-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 2-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 2-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)cc1F.
What is the InChIKey of 2-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 TXTSZGGJWGWZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O/c20-15-7-11(2-6-17(15)25)14-4-5-16-18-12(8-22-19(14)18)1-3-13-9-21-10-23-24(13)16/h1-3,5-10,14,22,25H,4H2,(H,21,23).
What are the key properties of 2-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?
2-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 2-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 71535321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).