13-fluoro-6-methoxy-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene

C15H11FN2O — CID 116532616

IUPAC13-fluoro-6-methoxy-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene
SMILESCOc1cccn2c3c(nc12)-c1ccc(F)cc1C3
InChIInChI=1S/C15H11FN2O/c1-19-13-3-2-6-18-12-8-9-7-10(16)4-5-11(9)14(12)17-15(13)18/h2-7H,8H2,1H3
InChIKeyATPLLMAHUTWMHW-UHFFFAOYSA-N
MW254.26 g/mol
LogP3.05
Rot. Bonds1

About 13-fluoro-6-methoxy-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene

13-fluoro-6-methoxy-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene (PubChem CID 116532616) has the molecular formula C15H11FN2O and a molecular weight of 254.26 g/mol. Its IUPAC name is 13-fluoro-6-methoxy-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene.

Molecular Properties

Compound Name13-fluoro-6-methoxy-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene
PubChem CID116532616
Molecular FormulaC15H11FN2O
Molecular Weight254.26 g/mol
Exact Mass254.09
IUPAC Name13-fluoro-6-methoxy-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene
SMILESCOc1cccn2c3c(nc12)-c1ccc(F)cc1C3
InChIInChI=1S/C15H11FN2O/c1-19-13-3-2-6-18-12-8-9-7-10(16)4-5-11(9)14(12)17-15(13)18/h2-7H,8H2,1H3
InChIKeyATPLLMAHUTWMHW-UHFFFAOYSA-N
XLogP3.05
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 13-fluoro-6-methoxy-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene?
The IUPAC name of 13-fluoro-6-methoxy-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene (CID 116532616) is 13-fluoro-6-methoxy-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene.
What is the SMILES notation for 13-fluoro-6-methoxy-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene?
The canonical SMILES for 13-fluoro-6-methoxy-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene is COc1cccn2c3c(nc12)-c1ccc(F)cc1C3.
What is the InChIKey of 13-fluoro-6-methoxy-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene?
The InChIKey is ATPLLMAHUTWMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O/c1-19-13-3-2-6-18-12-8-9-7-10(16)4-5-11(9)14(12)17-15(13)18/h2-7H,8H2,1H3.
What are the key properties of 13-fluoro-6-methoxy-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene?
13-fluoro-6-methoxy-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene has a molecular weight of 254.26 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-fluoro-6-methoxy-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene is sourced from PubChem (CID 116532616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).