1-(4-fluorophenyl)-2-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)ethanone

C21H19FN2OS — CID 171773945

IUPAC1-(4-fluorophenyl)-2-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)ethanone
SMILESO=C(CN1CCN2c3cccc4scc(c34)CC2C1)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2OS/c22-16-6-4-14(5-7-16)19(25)12-23-8-9-24-17(11-23)10-15-13-26-20-3-1-2-18(24)21(15)20/h1-7,13,17H,8-12H2
InChIKeyWYLSPANLEOMBML-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.97
Rot. Bonds3

About 1-(4-fluorophenyl)-2-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)ethanone

1-(4-fluorophenyl)-2-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)ethanone (PubChem CID 171773945) has the molecular formula C21H19FN2OS and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)ethanone
PubChem CID171773945
Molecular FormulaC21H19FN2OS
Molecular Weight366.46 g/mol
Exact Mass366.12
IUPAC Name1-(4-fluorophenyl)-2-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)ethanone
SMILESO=C(CN1CCN2c3cccc4scc(c34)CC2C1)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2OS/c22-16-6-4-14(5-7-16)19(25)12-23-8-9-24-17(11-23)10-15-13-26-20-3-1-2-18(24)21(15)20/h1-7,13,17H,8-12H2
InChIKeyWYLSPANLEOMBML-UHFFFAOYSA-N
XLogP3.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-fluorophenyl)-2-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)ethanone (CID 171773945) is 1-(4-fluorophenyl)-2-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)ethanone is O=C(CN1CCN2c3cccc4scc(c34)CC2C1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)ethanone?
The InChIKey is WYLSPANLEOMBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2OS/c22-16-6-4-14(5-7-16)19(25)12-23-8-9-24-17(11-23)10-15-13-26-20-3-1-2-18(24)21(15)20/h1-7,13,17H,8-12H2.
What are the key properties of 1-(4-fluorophenyl)-2-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)ethanone?
1-(4-fluorophenyl)-2-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)ethanone has a molecular weight of 366.46 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-5-yl)ethanone is sourced from PubChem (CID 171773945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).