7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

C21H22F2N2O — CID 10155200

IUPAC7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCCC12CCNCC1c1cc(-c3c(F)cccc3F)cc3c1N2CCO3
InChIInChI=1S/C21H22F2N2O/c1-2-21-6-7-24-12-15(21)14-10-13(19-16(22)4-3-5-17(19)23)11-18-20(14)25(21)8-9-26-18/h3-5,10-11,15,24H,2,6-9,12H2,1H3
InChIKeyLBOWLKMZZNAZRL-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.07
Rot. Bonds2

About 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (PubChem CID 10155200) has the molecular formula C21H22F2N2O and a molecular weight of 356.42 g/mol. Its IUPAC name is 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.

Molecular Properties

Compound Name7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
PubChem CID10155200
Molecular FormulaC21H22F2N2O
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESCCC12CCNCC1c1cc(-c3c(F)cccc3F)cc3c1N2CCO3
InChIInChI=1S/C21H22F2N2O/c1-2-21-6-7-24-12-15(21)14-10-13(19-16(22)4-3-5-17(19)23)11-18-20(14)25(21)8-9-26-18/h3-5,10-11,15,24H,2,6-9,12H2,1H3
InChIKeyLBOWLKMZZNAZRL-UHFFFAOYSA-N
XLogP4.07
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The IUPAC name of 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (CID 10155200) is 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.
What is the SMILES notation for 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The canonical SMILES for 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is CCC12CCNCC1c1cc(-c3c(F)cccc3F)cc3c1N2CCO3.
What is the InChIKey of 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The InChIKey is LBOWLKMZZNAZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O/c1-2-21-6-7-24-12-15(21)14-10-13(19-16(22)4-3-5-17(19)23)11-18-20(14)25(21)8-9-26-18/h3-5,10-11,15,24H,2,6-9,12H2,1H3.
What are the key properties of 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene has a molecular weight of 356.42 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-difluorophenyl)-15-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is sourced from PubChem (CID 10155200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).