2-fluoro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol

C19H13FN4O — CID 46224936

IUPAC2-fluoro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol
SMILESOc1ccc(C2Nc3ccccc3-c3ncnc4[nH]cc2c34)cc1F
InChIInChI=1S/C19H13FN4O/c20-13-7-10(5-6-15(13)25)17-12-8-21-19-16(12)18(22-9-23-19)11-3-1-2-4-14(11)24-17/h1-9,17,24-25H,(H,21,22,23)
InChIKeyOSIJBHLNHYZDAT-UHFFFAOYSA-N
MW332.34 g/mol
LogP3.98
Rot. Bonds1

About 2-fluoro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol

2-fluoro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol (PubChem CID 46224936) has the molecular formula C19H13FN4O and a molecular weight of 332.34 g/mol. Its IUPAC name is 2-fluoro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol.

Molecular Properties

Compound Name2-fluoro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol
PubChem CID46224936
Molecular FormulaC19H13FN4O
Molecular Weight332.34 g/mol
Exact Mass332.11
IUPAC Name2-fluoro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol
SMILESOc1ccc(C2Nc3ccccc3-c3ncnc4[nH]cc2c34)cc1F
InChIInChI=1S/C19H13FN4O/c20-13-7-10(5-6-15(13)25)17-12-8-21-19-16(12)18(22-9-23-19)11-3-1-2-4-14(11)24-17/h1-9,17,24-25H,(H,21,22,23)
InChIKeyOSIJBHLNHYZDAT-UHFFFAOYSA-N
XLogP3.98
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol?
The IUPAC name of 2-fluoro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol (CID 46224936) is 2-fluoro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol.
What is the SMILES notation for 2-fluoro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol?
The canonical SMILES for 2-fluoro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol is Oc1ccc(C2Nc3ccccc3-c3ncnc4[nH]cc2c34)cc1F.
What is the InChIKey of 2-fluoro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol?
The InChIKey is OSIJBHLNHYZDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN4O/c20-13-7-10(5-6-15(13)25)17-12-8-21-19-16(12)18(22-9-23-19)11-3-1-2-4-14(11)24-17/h1-9,17,24-25H,(H,21,22,23).
What are the key properties of 2-fluoro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol?
2-fluoro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol has a molecular weight of 332.34 g/mol, XLogP of 3.98, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol is sourced from PubChem (CID 46224936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).