8-[(E)-2-(4-fluorophenyl)ethenyl]-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene

C21H18FNO — CID 51360707

IUPAC8-[(E)-2-(4-fluorophenyl)ethenyl]-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
SMILESCn1ccc2c(/C=C/c3ccc(F)cc3)cc3c(c21)C1CCC3O1
InChIInChI=1S/C21H18FNO/c1-23-11-10-16-14(5-2-13-3-6-15(22)7-4-13)12-17-18-8-9-19(24-18)20(17)21(16)23/h2-7,10-12,18-19H,8-9H2,1H3/b5-2+
InChIKeyUOABJNIFBBMELE-GORDUTHDSA-N
MW319.38 g/mol
LogP5.39
Rot. Bonds2

About 8-[(E)-2-(4-fluorophenyl)ethenyl]-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene

8-[(E)-2-(4-fluorophenyl)ethenyl]-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene (PubChem CID 51360707) has the molecular formula C21H18FNO and a molecular weight of 319.38 g/mol. Its IUPAC name is 8-[(E)-2-(4-fluorophenyl)ethenyl]-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene.

Molecular Properties

Compound Name8-[(E)-2-(4-fluorophenyl)ethenyl]-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
PubChem CID51360707
Molecular FormulaC21H18FNO
Molecular Weight319.38 g/mol
Exact Mass319.14
IUPAC Name8-[(E)-2-(4-fluorophenyl)ethenyl]-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
SMILESCn1ccc2c(/C=C/c3ccc(F)cc3)cc3c(c21)C1CCC3O1
InChIInChI=1S/C21H18FNO/c1-23-11-10-16-14(5-2-13-3-6-15(22)7-4-13)12-17-18-8-9-19(24-18)20(17)21(16)23/h2-7,10-12,18-19H,8-9H2,1H3/b5-2+
InChIKeyUOABJNIFBBMELE-GORDUTHDSA-N
XLogP5.39
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.38
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(4-fluorophenyl)ethenyl]-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
The IUPAC name of 8-[(E)-2-(4-fluorophenyl)ethenyl]-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene (CID 51360707) is 8-[(E)-2-(4-fluorophenyl)ethenyl]-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene.
What is the SMILES notation for 8-[(E)-2-(4-fluorophenyl)ethenyl]-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
The canonical SMILES for 8-[(E)-2-(4-fluorophenyl)ethenyl]-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene is Cn1ccc2c(/C=C/c3ccc(F)cc3)cc3c(c21)C1CCC3O1.
What is the InChIKey of 8-[(E)-2-(4-fluorophenyl)ethenyl]-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
The InChIKey is UOABJNIFBBMELE-GORDUTHDSA-N. The full InChI is InChI=1S/C21H18FNO/c1-23-11-10-16-14(5-2-13-3-6-15(22)7-4-13)12-17-18-8-9-19(24-18)20(17)21(16)23/h2-7,10-12,18-19H,8-9H2,1H3/b5-2+.
What are the key properties of 8-[(E)-2-(4-fluorophenyl)ethenyl]-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene?
8-[(E)-2-(4-fluorophenyl)ethenyl]-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene has a molecular weight of 319.38 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(4-fluorophenyl)ethenyl]-4-methyl-14-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene is sourced from PubChem (CID 51360707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).