(1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]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

C33H26BrFN2O4S2 — CID 43849714

About (1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]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,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]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 43849714) has the molecular formula C33H26BrFN2O4S2 and a molecular weight of 677.62 g/mol. Its IUPAC name is (1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]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,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]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: 43849714
• Molecular Formula: C33H26BrFN2O4S2
• Molecular Weight: 677.62 g/mol
• Exact Mass: 676.05
• IUPAC Name: (1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]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: Cc1ccccc1COc1ccc(Br)cc1C1c2sc(=O)[nH]c2SC2C1[C@H]1C[C@@H]2C2C(=O)N(c3ccc(F)cc3)C(=O)C21
• InChI: InChI=1S/C33H26BrFN2O4S2/c1-15-4-2-3-5-16(15)14-41-23-11-6-17(34)12-20(23)24-25-21-13-22(28(25)42-30-29(24)43-33(40)36-30)27-26(21)31(38)37(32(27)39)19-9-7-18(35)8-10-19/h2-12,21-22,24-28H,13-14H2,1H3,(H,36,40)/t21-,22-,24?,25?,26?,27?,28?/m1/s1
• InChIKey: SVXSSQBZQOQNSI-JPBQIDROSA-N
• XLogP: 6.90
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.62
LogP ≤ 5	6.90
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,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]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,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]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 43849714) is (1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]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,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]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,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]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 Cc1ccccc1COc1ccc(Br)cc1C1c2sc(=O)[nH]c2SC2C1[C@H]1C[C@@H]2C2C(=O)N(c3ccc(F)cc3)C(=O)C21.

What is the InChIKey of (1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]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 SVXSSQBZQOQNSI-JPBQIDROSA-N. The full InChI is InChI=1S/C33H26BrFN2O4S2/c1-15-4-2-3-5-16(15)14-41-23-11-6-17(34)12-20(23)24-25-21-13-22(28(25)42-30-29(24)43-33(40)36-30)27-26(21)31(38)37(32(27)39)19-9-7-18(35)8-10-19/h2-12,21-22,24-28H,13-14H2,1H3,(H,36,40)/t21-,22-,24?,25?,26?,27?,28?/m1/s1.

What are the key properties of (1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]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,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]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 677.62 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S)-9-[5-bromo-2-[(2-methylphenyl)methoxy]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 43849714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).