(9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)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

C31H27BrFN3O6S2 — CID 78580478

About (9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)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

(9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)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 78580478) has the molecular formula C31H27BrFN3O6S2 and a molecular weight of 700.61 g/mol. Its IUPAC name is (9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)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: (9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)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: 78580478
• Molecular Formula: C31H27BrFN3O6S2
• Molecular Weight: 700.61 g/mol
• Exact Mass: 699.05
• IUPAC Name: (9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)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: O=C(COc1ccc(Br)cc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(c5ccc(F)cc5)C(=O)C34)C12)N1CCOCC1
• InChI: InChI=1S/C31H27BrFN3O6S2/c32-14-1-6-20(42-13-21(37)35-7-9-41-10-8-35)17(11-14)22-23-18-12-19(26(23)43-28-27(22)44-31(40)34-28)25-24(18)29(38)36(30(25)39)16-4-2-15(33)3-5-16/h1-6,11,18-19,22-26H,7-10,12-13H2,(H,34,40)
• InChIKey: NIQBTKCWWUVCCX-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 109.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.61
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)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 (9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)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 78580478) is (9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)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 (9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)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 (9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)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 O=C(COc1ccc(Br)cc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(c5ccc(F)cc5)C(=O)C34)C12)N1CCOCC1.

What is the InChIKey of (9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)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 NIQBTKCWWUVCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BrFN3O6S2/c32-14-1-6-20(42-13-21(37)35-7-9-41-10-8-35)17(11-14)22-23-18-12-19(26(23)43-28-27(22)44-31(40)34-28)25-24(18)29(38)36(30(25)39)16-4-2-15(33)3-5-16/h1-6,11,18-19,22-26H,7-10,12-13H2,(H,34,40).

What are the key properties of (9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)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?

(9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)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 700.61 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)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 78580478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).