3-fluoro-4-(5-oxa-7,12,13,15-tetrazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),3,9(16),10,13-hexaen-8-yl)phenol

C17H11FN4O2 — CID 136645661

IUPAC3-fluoro-4-(5-oxa-7,12,13,15-tetrazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),3,9(16),10,13-hexaen-8-yl)phenol
SMILESOc1ccc(C2Nc3occc3-c3ncnn4ccc2c34)c(F)c1
InChIInChI=1S/C17H11FN4O2/c18-13-7-9(23)1-2-10(13)14-11-3-5-22-16(11)15(19-8-20-22)12-4-6-24-17(12)21-14/h1-8,14,21,23H
InChIKeyQYBOPIXYJFHOQE-UHFFFAOYSA-N
MW322.30 g/mol
LogP3.35
Rot. Bonds1

About 3-fluoro-4-(5-oxa-7,12,13,15-tetrazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),3,9(16),10,13-hexaen-8-yl)phenol

3-fluoro-4-(5-oxa-7,12,13,15-tetrazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),3,9(16),10,13-hexaen-8-yl)phenol (PubChem CID 136645661) has the molecular formula C17H11FN4O2 and a molecular weight of 322.30 g/mol. Its IUPAC name is 3-fluoro-4-(5-oxa-7,12,13,15-tetrazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),3,9(16),10,13-hexaen-8-yl)phenol.

Molecular Properties

Compound Name3-fluoro-4-(5-oxa-7,12,13,15-tetrazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),3,9(16),10,13-hexaen-8-yl)phenol
PubChem CID136645661
Molecular FormulaC17H11FN4O2
Molecular Weight322.30 g/mol
Exact Mass322.09
IUPAC Name3-fluoro-4-(5-oxa-7,12,13,15-tetrazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),3,9(16),10,13-hexaen-8-yl)phenol
SMILESOc1ccc(C2Nc3occc3-c3ncnn4ccc2c34)c(F)c1
InChIInChI=1S/C17H11FN4O2/c18-13-7-9(23)1-2-10(13)14-11-3-5-22-16(11)15(19-8-20-22)12-4-6-24-17(12)21-14/h1-8,14,21,23H
InChIKeyQYBOPIXYJFHOQE-UHFFFAOYSA-N
XLogP3.35
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-4-(5-oxa-7,12,13,15-tetrazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),3,9(16),10,13-hexaen-8-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(5-oxa-7,12,13,15-tetrazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),3,9(16),10,13-hexaen-8-yl)phenol?
The IUPAC name of 3-fluoro-4-(5-oxa-7,12,13,15-tetrazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),3,9(16),10,13-hexaen-8-yl)phenol (CID 136645661) is 3-fluoro-4-(5-oxa-7,12,13,15-tetrazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),3,9(16),10,13-hexaen-8-yl)phenol.
What is the SMILES notation for 3-fluoro-4-(5-oxa-7,12,13,15-tetrazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),3,9(16),10,13-hexaen-8-yl)phenol?
The canonical SMILES for 3-fluoro-4-(5-oxa-7,12,13,15-tetrazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),3,9(16),10,13-hexaen-8-yl)phenol is Oc1ccc(C2Nc3occc3-c3ncnn4ccc2c34)c(F)c1.
What is the InChIKey of 3-fluoro-4-(5-oxa-7,12,13,15-tetrazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),3,9(16),10,13-hexaen-8-yl)phenol?
The InChIKey is QYBOPIXYJFHOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4O2/c18-13-7-9(23)1-2-10(13)14-11-3-5-22-16(11)15(19-8-20-22)12-4-6-24-17(12)21-14/h1-8,14,21,23H.
What are the key properties of 3-fluoro-4-(5-oxa-7,12,13,15-tetrazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),3,9(16),10,13-hexaen-8-yl)phenol?
3-fluoro-4-(5-oxa-7,12,13,15-tetrazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),3,9(16),10,13-hexaen-8-yl)phenol has a molecular weight of 322.30 g/mol, XLogP of 3.35, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(5-oxa-7,12,13,15-tetrazatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),2(6),3,9(16),10,13-hexaen-8-yl)phenol is sourced from PubChem (CID 136645661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).