(11R,16S)-14-[2-(4-fluorophenyl)ethyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

C22H25FN2S — CID 21302519

IUPAC(11R,16S)-14-[2-(4-fluorophenyl)ethyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESFc1ccc(CCN2CC[C@@H]3[C@H](C2)c2cccc4c2N3CCCS4)cc1
InChIInChI=1S/C22H25FN2S/c23-17-7-5-16(6-8-17)9-12-24-13-10-20-19(15-24)18-3-1-4-21-22(18)25(20)11-2-14-26-21/h1,3-8,19-20H,2,9-15H2/t19-,20-/m1/s1
InChIKeyPDBFYQCVMCXGNU-WOJBJXKFSA-N
MW368.52 g/mol
LogP4.54
Rot. Bonds3

About (11R,16S)-14-[2-(4-fluorophenyl)ethyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

(11R,16S)-14-[2-(4-fluorophenyl)ethyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (PubChem CID 21302519) has the molecular formula C22H25FN2S and a molecular weight of 368.52 g/mol. Its IUPAC name is (11R,16S)-14-[2-(4-fluorophenyl)ethyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.

Molecular Properties

Compound Name(11R,16S)-14-[2-(4-fluorophenyl)ethyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
PubChem CID21302519
Molecular FormulaC22H25FN2S
Molecular Weight368.52 g/mol
Exact Mass368.17
IUPAC Name(11R,16S)-14-[2-(4-fluorophenyl)ethyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESFc1ccc(CCN2CC[C@@H]3[C@H](C2)c2cccc4c2N3CCCS4)cc1
InChIInChI=1S/C22H25FN2S/c23-17-7-5-16(6-8-17)9-12-24-13-10-20-19(15-24)18-3-1-4-21-22(18)25(20)11-2-14-26-21/h1,3-8,19-20H,2,9-15H2/t19-,20-/m1/s1
InChIKeyPDBFYQCVMCXGNU-WOJBJXKFSA-N
XLogP4.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (11R,16S)-14-[2-(4-fluorophenyl)ethyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,16S)-14-[2-(4-fluorophenyl)ethyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The IUPAC name of (11R,16S)-14-[2-(4-fluorophenyl)ethyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (CID 21302519) is (11R,16S)-14-[2-(4-fluorophenyl)ethyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.
What is the SMILES notation for (11R,16S)-14-[2-(4-fluorophenyl)ethyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The canonical SMILES for (11R,16S)-14-[2-(4-fluorophenyl)ethyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is Fc1ccc(CCN2CC[C@@H]3[C@H](C2)c2cccc4c2N3CCCS4)cc1.
What is the InChIKey of (11R,16S)-14-[2-(4-fluorophenyl)ethyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The InChIKey is PDBFYQCVMCXGNU-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H25FN2S/c23-17-7-5-16(6-8-17)9-12-24-13-10-20-19(15-24)18-3-1-4-21-22(18)25(20)11-2-14-26-21/h1,3-8,19-20H,2,9-15H2/t19-,20-/m1/s1.
What are the key properties of (11R,16S)-14-[2-(4-fluorophenyl)ethyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
(11R,16S)-14-[2-(4-fluorophenyl)ethyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene has a molecular weight of 368.52 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,16S)-14-[2-(4-fluorophenyl)ethyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is sourced from PubChem (CID 21302519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).