(11S,16R)-3-(2,3,4,5,6-pentafluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

C20H17F5N2S — CID 21302480

IUPAC(11S,16R)-3-(2,3,4,5,6-pentafluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESFc1c(F)c(F)c(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCCS3)c(F)c1F
InChIInChI=1S/C20H17F5N2S/c21-15-14(16(22)18(24)19(25)17(15)23)9-6-10-11-8-26-3-2-12(11)27-4-1-5-28-13(7-9)20(10)27/h6-7,11-12,26H,1-5,8H2/t11-,12-/m0/s1
InChIKeyYXWNHBQDKWKGSY-RYUDHWBXSA-N
MW412.43 g/mol
LogP4.81
Rot. Bonds1

About (11S,16R)-3-(2,3,4,5,6-pentafluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

(11S,16R)-3-(2,3,4,5,6-pentafluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (PubChem CID 21302480) has the molecular formula C20H17F5N2S and a molecular weight of 412.43 g/mol. Its IUPAC name is (11S,16R)-3-(2,3,4,5,6-pentafluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.

Molecular Properties

Compound Name(11S,16R)-3-(2,3,4,5,6-pentafluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
PubChem CID21302480
Molecular FormulaC20H17F5N2S
Molecular Weight412.43 g/mol
Exact Mass412.10
IUPAC Name(11S,16R)-3-(2,3,4,5,6-pentafluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESFc1c(F)c(F)c(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCCS3)c(F)c1F
InChIInChI=1S/C20H17F5N2S/c21-15-14(16(22)18(24)19(25)17(15)23)9-6-10-11-8-26-3-2-12(11)27-4-1-5-28-13(7-9)20(10)27/h6-7,11-12,26H,1-5,8H2/t11-,12-/m0/s1
InChIKeyYXWNHBQDKWKGSY-RYUDHWBXSA-N
XLogP4.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11S,16R)-3-(2,3,4,5,6-pentafluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The IUPAC name of (11S,16R)-3-(2,3,4,5,6-pentafluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (CID 21302480) is (11S,16R)-3-(2,3,4,5,6-pentafluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.
What is the SMILES notation for (11S,16R)-3-(2,3,4,5,6-pentafluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The canonical SMILES for (11S,16R)-3-(2,3,4,5,6-pentafluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is Fc1c(F)c(F)c(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCCS3)c(F)c1F.
What is the InChIKey of (11S,16R)-3-(2,3,4,5,6-pentafluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The InChIKey is YXWNHBQDKWKGSY-RYUDHWBXSA-N. The full InChI is InChI=1S/C20H17F5N2S/c21-15-14(16(22)18(24)19(25)17(15)23)9-6-10-11-8-26-3-2-12(11)27-4-1-5-28-13(7-9)20(10)27/h6-7,11-12,26H,1-5,8H2/t11-,12-/m0/s1.
What are the key properties of (11S,16R)-3-(2,3,4,5,6-pentafluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
(11S,16R)-3-(2,3,4,5,6-pentafluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene has a molecular weight of 412.43 g/mol, XLogP of 4.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R)-3-(2,3,4,5,6-pentafluorophenyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is sourced from PubChem (CID 21302480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).