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

C23H28N2S — CID 21302509

IUPAC(11R,16S)-14-(1-phenylpropan-2-yl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESCC(Cc1ccccc1)N1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCCS3
InChIInChI=1S/C23H28N2S/c1-17(15-18-7-3-2-4-8-18)24-13-11-21-20(16-24)19-9-5-10-22-23(19)25(21)12-6-14-26-22/h2-5,7-10,17,20-21H,6,11-16H2,1H3/t17?,20-,21-/m1/s1
InChIKeyISOZOFZSWNXVNK-LTGQRPFBSA-N
MW364.56 g/mol
LogP4.79
Rot. Bonds3

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

(11R,16S)-14-(1-phenylpropan-2-yl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (PubChem CID 21302509) has the molecular formula C23H28N2S and a molecular weight of 364.56 g/mol. Its IUPAC name is (11R,16S)-14-(1-phenylpropan-2-yl)-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-(1-phenylpropan-2-yl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
PubChem CID21302509
Molecular FormulaC23H28N2S
Molecular Weight364.56 g/mol
Exact Mass364.20
IUPAC Name(11R,16S)-14-(1-phenylpropan-2-yl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESCC(Cc1ccccc1)N1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCCS3
InChIInChI=1S/C23H28N2S/c1-17(15-18-7-3-2-4-8-18)24-13-11-21-20(16-24)19-9-5-10-22-23(19)25(21)12-6-14-26-22/h2-5,7-10,17,20-21H,6,11-16H2,1H3/t17?,20-,21-/m1/s1
InChIKeyISOZOFZSWNXVNK-LTGQRPFBSA-N
XLogP4.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (11R,16S)-14-(1-phenylpropan-2-yl)-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-(1-phenylpropan-2-yl)-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-(1-phenylpropan-2-yl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (CID 21302509) is (11R,16S)-14-(1-phenylpropan-2-yl)-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-(1-phenylpropan-2-yl)-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-(1-phenylpropan-2-yl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is CC(Cc1ccccc1)N1CC[C@@H]2[C@H](C1)c1cccc3c1N2CCCS3.
What is the InChIKey of (11R,16S)-14-(1-phenylpropan-2-yl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The InChIKey is ISOZOFZSWNXVNK-LTGQRPFBSA-N. The full InChI is InChI=1S/C23H28N2S/c1-17(15-18-7-3-2-4-8-18)24-13-11-21-20(16-24)19-9-5-10-22-23(19)25(21)12-6-14-26-22/h2-5,7-10,17,20-21H,6,11-16H2,1H3/t17?,20-,21-/m1/s1.
What are the key properties of (11R,16S)-14-(1-phenylpropan-2-yl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
(11R,16S)-14-(1-phenylpropan-2-yl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene has a molecular weight of 364.56 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,16S)-14-(1-phenylpropan-2-yl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is sourced from PubChem (CID 21302509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).