(1R,2S,9S,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C29H27FN2O3S2 — CID 98152037

About (1R,2S,9S,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,2S,9S,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 98152037) has the molecular formula C29H27FN2O3S2 and a molecular weight of 534.68 g/mol. Its IUPAC name is (1R,2S,9S,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

• Compound Name: (1R,2S,9S,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• PubChem CID: 98152037
• Molecular Formula: C29H27FN2O3S2
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.14
• IUPAC Name: (1R,2S,9S,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: CC(C)(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(c6ccc(F)cc6)C(=O)[C@H]45)[C@H]23)cc1
• InChI: InChI=1S/C29H27FN2O3S2/c1-29(2,3)14-6-4-13(5-7-14)19-20-17-12-18(23(20)36-25-24(19)37-28(35)31-25)22-21(17)26(33)32(27(22)34)16-10-8-15(30)9-11-16/h4-11,17-23H,12H2,1-3H3,(H,31,35)/t17-,18+,19+,20+,21+,22+,23-/m0/s1
• InChIKey: RHCZVDOMUYJRSY-CGJOXESKSA-N
• XLogP: 5.55
• TPSA: 70.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9S,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The IUPAC name of (1R,2S,9S,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 98152037) is (1R,2S,9S,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

What is the SMILES notation for (1R,2S,9S,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The canonical SMILES for (1R,2S,9S,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is CC(C)(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(c6ccc(F)cc6)C(=O)[C@H]45)[C@H]23)cc1.

What is the InChIKey of (1R,2S,9S,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The InChIKey is RHCZVDOMUYJRSY-CGJOXESKSA-N. The full InChI is InChI=1S/C29H27FN2O3S2/c1-29(2,3)14-6-4-13(5-7-14)19-20-17-12-18(23(20)36-25-24(19)37-28(35)31-25)22-21(17)26(33)32(27(22)34)16-10-8-15(30)9-11-16/h4-11,17-23H,12H2,1-3H3,(H,31,35)/t17-,18+,19+,20+,21+,22+,23-/m0/s1.

What are the key properties of (1R,2S,9S,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(1R,2S,9S,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 534.68 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,9S,10R,11R,12R,16S)-9-(4-tert-butylphenyl)-14-(4-fluorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 98152037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).