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

C21H21FN2S — CID 171773942

IUPAC5-[2-(4-fluorophenyl)ethyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
SMILESFc1ccc(CCN2CCN3c4cccc5scc(c45)CC3C2)cc1
InChIInChI=1S/C21H21FN2S/c22-17-6-4-15(5-7-17)8-9-23-10-11-24-18(13-23)12-16-14-25-20-3-1-2-19(24)21(16)20/h1-7,14,18H,8-13H2
InChIKeyBQMOLZUOHFRWHO-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.33
Rot. Bonds3

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

5-[2-(4-fluorophenyl)ethyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene (PubChem CID 171773942) has the molecular formula C21H21FN2S and a molecular weight of 352.48 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)ethyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)ethyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
PubChem CID171773942
Molecular FormulaC21H21FN2S
Molecular Weight352.48 g/mol
Exact Mass352.14
IUPAC Name5-[2-(4-fluorophenyl)ethyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
SMILESFc1ccc(CCN2CCN3c4cccc5scc(c45)CC3C2)cc1
InChIInChI=1S/C21H21FN2S/c22-17-6-4-15(5-7-17)8-9-23-10-11-24-18(13-23)12-16-14-25-20-3-1-2-19(24)21(16)20/h1-7,14,18H,8-13H2
InChIKeyBQMOLZUOHFRWHO-UHFFFAOYSA-N
XLogP4.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-(1-benzothiophen-2-yl)-2-methyl-7-piperidin-1-yl-3,4-dihydro-1H-isoquinoline
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1-[4-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)butyl]-3,4-dihydro-1H-quinolin-2-one
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1-[5-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)pentyl]-3,4-dihydro-1H-quinolin-2-one
CID 66884093
US10174011, Example 133
CID 129186535
1-dibenzothiophen-2-yl-3,4-dihydro-2H-quinoline
CID 168272893
1-(4-Fluorophenyl)-4-(6a,7,9,10-Tetrahydropyrazino[1,2-a]Thieno [4,3,2-De]Quinolin-8 (6H)-Yl) Butan-1-One
CID 171773932
1-(4-Fluorophenyl)-2-(6a,7,9,10-Tetrahydropyrazino[1,2-a]Thieno [4,3,2-De]Quinolin-8 (6H)-Yl) Ethan-1-One
CID 171773945
1-(Benzo[b]thiophen-4-yl)-4-butylpiperazine
CID 123271627
1-(4-Fluorophenyl)-4-[(4,5,6,7-tetrahydro-1-benzothiophen-3-YL)methyl]piperazine
CID 22554318
1-(2-Fluorophenyl)-4-[(4,5,6,7-tetrahydro-1-benzothiophen-3-YL)methyl]piperazine
CID 22554322
1-(1-Benzothien-2-ylmethyl)-4-(2-fluorophenyl)piperazine
CID 10042062
4-[4-[2-(4-Fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carbonitrile
CID 15289972

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)ethyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene?
The IUPAC name of 5-[2-(4-fluorophenyl)ethyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene (CID 171773942) is 5-[2-(4-fluorophenyl)ethyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene.
What is the SMILES notation for 5-[2-(4-fluorophenyl)ethyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene?
The canonical SMILES for 5-[2-(4-fluorophenyl)ethyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene is Fc1ccc(CCN2CCN3c4cccc5scc(c45)CC3C2)cc1.
What is the InChIKey of 5-[2-(4-fluorophenyl)ethyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene?
The InChIKey is BQMOLZUOHFRWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2S/c22-17-6-4-15(5-7-17)8-9-23-10-11-24-18(13-23)12-16-14-25-20-3-1-2-19(24)21(16)20/h1-7,14,18H,8-13H2.
What are the key properties of 5-[2-(4-fluorophenyl)ethyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene?
5-[2-(4-fluorophenyl)ethyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene has a molecular weight of 352.48 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)ethyl]-11-thia-2,5-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene is sourced from PubChem (CID 171773942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).