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

C34H26BrF3N2O4S2 — CID 19250990

About (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-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,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-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 19250990) has the molecular formula C34H26BrF3N2O4S2 and a molecular weight of 727.62 g/mol. Its IUPAC name is (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-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,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-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: 19250990
• Molecular Formula: C34H26BrF3N2O4S2
• Molecular Weight: 727.62 g/mol
• Exact Mass: 726.05
• IUPAC Name: (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: Cc1ccc(COc2ccc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccccc6C(F)(F)F)C(=O)[C@@H]45)[C@@H]23)cc1
• InChI: InChI=1S/C34H26BrF3N2O4S2/c1-15-6-8-16(9-7-15)14-44-23-11-10-17(35)12-18(23)24-25-19-13-20(28(25)45-30-29(24)46-33(43)39-30)27-26(19)31(41)40(32(27)42)22-5-3-2-4-21(22)34(36,37)38/h2-12,19-20,24-28H,13-14H2,1H3,(H,39,43)/t19-,20-,24+,25+,26+,27+,28-/m1/s1
• InChIKey: SQDJYOMGNDRWSZ-KWHRMCTKSA-N
• XLogP: 7.78
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.62
LogP ≤ 5	7.78
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,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-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,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 19250990) is (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-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,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-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,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is Cc1ccc(COc2ccc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccccc6C(F)(F)F)C(=O)[C@@H]45)[C@@H]23)cc1.

What is the InChIKey of (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-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 SQDJYOMGNDRWSZ-KWHRMCTKSA-N. The full InChI is InChI=1S/C34H26BrF3N2O4S2/c1-15-6-8-16(9-7-15)14-44-23-11-10-17(35)12-18(23)24-25-19-13-20(28(25)45-30-29(24)46-33(43)39-30)27-26(19)31(41)40(32(27)42)22-5-3-2-4-21(22)34(36,37)38/h2-12,19-20,24-28H,13-14H2,1H3,(H,39,43)/t19-,20-,24+,25+,26+,27+,28-/m1/s1.

What are the key properties of (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-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,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-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 727.62 g/mol, XLogP of 7.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-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 19250990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).