(1R,2R,9S,10R,11R,12R,16S)-9-[4-(dimethylamino)phenyl]-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

C27H24FN3O3S2 — CID 98176303

About (1R,2R,9S,10R,11R,12R,16S)-9-[4-(dimethylamino)phenyl]-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,2R,9S,10R,11R,12R,16S)-9-[4-(dimethylamino)phenyl]-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 98176303) has the molecular formula C27H24FN3O3S2 and a molecular weight of 521.64 g/mol. Its IUPAC name is (1R,2R,9S,10R,11R,12R,16S)-9-[4-(dimethylamino)phenyl]-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,2R,9S,10R,11R,12R,16S)-9-[4-(dimethylamino)phenyl]-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: 98176303
• Molecular Formula: C27H24FN3O3S2
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.12
• IUPAC Name: (1R,2R,9S,10R,11R,12R,16S)-9-[4-(dimethylamino)phenyl]-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: CN(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/C27H24FN3O3S2/c1-30(2)14-7-3-12(4-8-14)18-19-16-11-17(22(19)35-24-23(18)36-27(34)29-24)21-20(16)25(32)31(26(21)33)15-9-5-13(28)6-10-15/h3-10,16-22H,11H2,1-2H3,(H,29,34)/t16-,17+,18+,19+,20+,21+,22+/m0/s1
• InChIKey: YENVVRZVYAEKDC-XKHKULPUSA-N
• XLogP: 4.32
• TPSA: 73.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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,11R,12R,16S)-9-[4-(dimethylamino)phenyl]-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,2R,9S,10R,11R,12R,16S)-9-[4-(dimethylamino)phenyl]-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 98176303) is (1R,2R,9S,10R,11R,12R,16S)-9-[4-(dimethylamino)phenyl]-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,2R,9S,10R,11R,12R,16S)-9-[4-(dimethylamino)phenyl]-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,2R,9S,10R,11R,12R,16S)-9-[4-(dimethylamino)phenyl]-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 CN(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,2R,9S,10R,11R,12R,16S)-9-[4-(dimethylamino)phenyl]-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 YENVVRZVYAEKDC-XKHKULPUSA-N. The full InChI is InChI=1S/C27H24FN3O3S2/c1-30(2)14-7-3-12(4-8-14)18-19-16-11-17(22(19)35-24-23(18)36-27(34)29-24)21-20(16)25(32)31(26(21)33)15-9-5-13(28)6-10-15/h3-10,16-22H,11H2,1-2H3,(H,29,34)/t16-,17+,18+,19+,20+,21+,22+/m0/s1.

What are the key properties of (1R,2R,9S,10R,11R,12R,16S)-9-[4-(dimethylamino)phenyl]-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,2R,9S,10R,11R,12R,16S)-9-[4-(dimethylamino)phenyl]-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 521.64 g/mol, XLogP of 4.32, 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,11R,12R,16S)-9-[4-(dimethylamino)phenyl]-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 98176303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).