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

C26H21FN2O4S2 — CID 129427848

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

(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-(4-methoxyphenyl)-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 129427848) has the molecular formula C26H21FN2O4S2 and a molecular weight of 508.60 g/mol. Its IUPAC name is (1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-(4-methoxyphenyl)-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,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-(4-methoxyphenyl)-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: 129427848
• Molecular Formula: C26H21FN2O4S2
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.09
• IUPAC Name: (1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: COc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2[C@@H](c3ccc(F)cc3)c3sc(=O)[nH]c3S[C@H]42)cc1
• InChI: InChI=1S/C26H21FN2O4S2/c1-33-14-8-6-13(7-9-14)29-24(30)19-15-10-16(20(19)25(29)31)21-18(15)17(11-2-4-12(27)5-3-11)22-23(34-21)28-26(32)35-22/h2-9,15-21H,10H2,1H3,(H,28,32)/t15-,16-,17-,18-,19+,20-,21-/m1/s1
• InChIKey: BEWQZYZXFYTSNT-CJAFCWQJSA-N
• XLogP: 4.26
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-(4-methoxyphenyl)-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,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 129427848) is (1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-(4-methoxyphenyl)-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,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-(4-methoxyphenyl)-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,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is COc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2[C@@H](c3ccc(F)cc3)c3sc(=O)[nH]c3S[C@H]42)cc1.

What is the InChIKey of (1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-(4-methoxyphenyl)-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 BEWQZYZXFYTSNT-CJAFCWQJSA-N. The full InChI is InChI=1S/C26H21FN2O4S2/c1-33-14-8-6-13(7-9-14)29-24(30)19-15-10-16(20(19)25(29)31)21-18(15)17(11-2-4-12(27)5-3-11)22-23(34-21)28-26(32)35-22/h2-9,15-21H,10H2,1H3,(H,28,32)/t15-,16-,17-,18-,19+,20-,21-/m1/s1.

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

(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-(4-methoxyphenyl)-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 508.60 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-14-(4-methoxyphenyl)-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 129427848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).