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

C30H32F2N2S — CID 21302548

IUPAC(11R,16S)-14-[4,4-bis(4-fluorophenyl)butyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESFc1ccc(C(CCCN2CC[C@@H]3[C@H](C2)c2cccc4c2N3CCCS4)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H32F2N2S/c31-23-11-7-21(8-12-23)25(22-9-13-24(32)14-10-22)5-2-16-33-18-15-28-27(20-33)26-4-1-6-29-30(26)34(28)17-3-19-35-29/h1,4,6-14,25,27-28H,2-3,5,15-20H2/t27-,28-/m1/s1
InChIKeyNKQNGXIHKXZVPA-VSGBNLITSA-N
MW490.66 g/mol
LogP7.05
Rot. Bonds6

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

(11R,16S)-14-[4,4-bis(4-fluorophenyl)butyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (PubChem CID 21302548) has the molecular formula C30H32F2N2S and a molecular weight of 490.66 g/mol. Its IUPAC name is (11R,16S)-14-[4,4-bis(4-fluorophenyl)butyl]-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-[4,4-bis(4-fluorophenyl)butyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
PubChem CID21302548
Molecular FormulaC30H32F2N2S
Molecular Weight490.66 g/mol
Exact Mass490.23
IUPAC Name(11R,16S)-14-[4,4-bis(4-fluorophenyl)butyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESFc1ccc(C(CCCN2CC[C@@H]3[C@H](C2)c2cccc4c2N3CCCS4)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H32F2N2S/c31-23-11-7-21(8-12-23)25(22-9-13-24(32)14-10-22)5-2-16-33-18-15-28-27(20-33)26-4-1-6-29-30(26)34(28)17-3-19-35-29/h1,4,6-14,25,27-28H,2-3,5,15-20H2/t27-,28-/m1/s1
InChIKeyNKQNGXIHKXZVPA-VSGBNLITSA-N
XLogP7.05
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.66
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (11R,16S)-14-[4,4-bis(4-fluorophenyl)butyl]-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-[4,4-bis(4-fluorophenyl)butyl]-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-[4,4-bis(4-fluorophenyl)butyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (CID 21302548) is (11R,16S)-14-[4,4-bis(4-fluorophenyl)butyl]-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-[4,4-bis(4-fluorophenyl)butyl]-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-[4,4-bis(4-fluorophenyl)butyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is Fc1ccc(C(CCCN2CC[C@@H]3[C@H](C2)c2cccc4c2N3CCCS4)c2ccc(F)cc2)cc1.
What is the InChIKey of (11R,16S)-14-[4,4-bis(4-fluorophenyl)butyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The InChIKey is NKQNGXIHKXZVPA-VSGBNLITSA-N. The full InChI is InChI=1S/C30H32F2N2S/c31-23-11-7-21(8-12-23)25(22-9-13-24(32)14-10-22)5-2-16-33-18-15-28-27(20-33)26-4-1-6-29-30(26)34(28)17-3-19-35-29/h1,4,6-14,25,27-28H,2-3,5,15-20H2/t27-,28-/m1/s1.
What are the key properties of (11R,16S)-14-[4,4-bis(4-fluorophenyl)butyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
(11R,16S)-14-[4,4-bis(4-fluorophenyl)butyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene has a molecular weight of 490.66 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,16S)-14-[4,4-bis(4-fluorophenyl)butyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is sourced from PubChem (CID 21302548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).