(1R,11S)-9-[5-chloro-2-[(3-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

C33H26ClFN2O4S2 — CID 43849709

About (1R,11S)-9-[5-chloro-2-[(3-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-chloro-2-[(3-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 43849709) has the molecular formula C33H26ClFN2O4S2 and a molecular weight of 633.17 g/mol. Its IUPAC name is (1R,11S)-9-[5-chloro-2-[(3-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-chloro-2-[(3-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: 43849709
• Molecular Formula: C33H26ClFN2O4S2
• Molecular Weight: 633.17 g/mol
• Exact Mass: 632.10
• IUPAC Name: (1R,11S)-9-[5-chloro-2-[(3-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: Cc1cccc(COc2ccc(Cl)cc2C2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(F)cc4)C(=O)C32)c1
• InChI: InChI=1S/C33H26ClFN2O4S2/c1-15-3-2-4-16(11-15)14-41-23-10-5-17(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)19-8-6-18(35)7-9-19/h2-12,21-22,24-28H,13-14H2,1H3,(H,36,40)/t21-,22-,24?,25?,26?,27?,28?/m1/s1
• InChIKey: PEVIGVZOGCFKOB-JPBQIDROSA-N
• XLogP: 6.79
• 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	633.17
LogP ≤ 5	6.79
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-chloro-2-[(3-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-chloro-2-[(3-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 43849709) is (1R,11S)-9-[5-chloro-2-[(3-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-chloro-2-[(3-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-chloro-2-[(3-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 Cc1cccc(COc2ccc(Cl)cc2C2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(F)cc4)C(=O)C32)c1.

What is the InChIKey of (1R,11S)-9-[5-chloro-2-[(3-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 PEVIGVZOGCFKOB-JPBQIDROSA-N. The full InChI is InChI=1S/C33H26ClFN2O4S2/c1-15-3-2-4-16(11-15)14-41-23-10-5-17(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)19-8-6-18(35)7-9-19/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-chloro-2-[(3-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-chloro-2-[(3-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 633.17 g/mol, XLogP of 6.79, 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-chloro-2-[(3-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 43849709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).