(11R,16S)-3-(4-fluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

C20H21FN2S — CID 21302592

IUPAC(11R,16S)-3-(4-fluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESFc1ccc(-c2cc3c4c(c2)[C@H]2CNCC[C@H]2N4CCCS3)cc1
InChIInChI=1S/C20H21FN2S/c21-15-4-2-13(3-5-15)14-10-16-17-12-22-7-6-18(17)23-8-1-9-24-19(11-14)20(16)23/h2-5,10-11,17-18,22H,1,6-9,12H2/t17-,18-/m1/s1
InChIKeyGSWUGHHWCAERJA-QZTJIDSGSA-N
MW340.47 g/mol
LogP4.25
Rot. Bonds1

About (11R,16S)-3-(4-fluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

(11R,16S)-3-(4-fluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (PubChem CID 21302592) has the molecular formula C20H21FN2S and a molecular weight of 340.47 g/mol. Its IUPAC name is (11R,16S)-3-(4-fluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.

Molecular Properties

Compound Name(11R,16S)-3-(4-fluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
PubChem CID21302592
Molecular FormulaC20H21FN2S
Molecular Weight340.47 g/mol
Exact Mass340.14
IUPAC Name(11R,16S)-3-(4-fluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESFc1ccc(-c2cc3c4c(c2)[C@H]2CNCC[C@H]2N4CCCS3)cc1
InChIInChI=1S/C20H21FN2S/c21-15-4-2-13(3-5-15)14-10-16-17-12-22-7-6-18(17)23-8-1-9-24-19(11-14)20(16)23/h2-5,10-11,17-18,22H,1,6-9,12H2/t17-,18-/m1/s1
InChIKeyGSWUGHHWCAERJA-QZTJIDSGSA-N
XLogP4.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (11R,16S)-3-(4-fluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The IUPAC name of (11R,16S)-3-(4-fluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (CID 21302592) is (11R,16S)-3-(4-fluorophenyl)-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)-3-(4-fluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The canonical SMILES for (11R,16S)-3-(4-fluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is Fc1ccc(-c2cc3c4c(c2)[C@H]2CNCC[C@H]2N4CCCS3)cc1.
What is the InChIKey of (11R,16S)-3-(4-fluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The InChIKey is GSWUGHHWCAERJA-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H21FN2S/c21-15-4-2-13(3-5-15)14-10-16-17-12-22-7-6-18(17)23-8-1-9-24-19(11-14)20(16)23/h2-5,10-11,17-18,22H,1,6-9,12H2/t17-,18-/m1/s1.
What are the key properties of (11R,16S)-3-(4-fluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
(11R,16S)-3-(4-fluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene has a molecular weight of 340.47 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,16S)-3-(4-fluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is sourced from PubChem (CID 21302592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).