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

C34H29FN2O5S2 — CID 19251034

About (1R,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[3-methoxy-4-[(2-methylphenyl)methoxy]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)-14-(4-fluorophenyl)-9-[3-methoxy-4-[(2-methylphenyl)methoxy]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 19251034) has the molecular formula C34H29FN2O5S2 and a molecular weight of 628.75 g/mol. Its IUPAC name is (1R,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[3-methoxy-4-[(2-methylphenyl)methoxy]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)-14-(4-fluorophenyl)-9-[3-methoxy-4-[(2-methylphenyl)methoxy]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: 19251034
• Molecular Formula: C34H29FN2O5S2
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.15
• IUPAC Name: (1R,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[3-methoxy-4-[(2-methylphenyl)methoxy]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: COc1cc([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)ccc1OCc1ccccc1C
• InChI: InChI=1S/C34H29FN2O5S2/c1-16-5-3-4-6-18(16)15-42-23-12-7-17(13-24(23)41-2)25-26-21-14-22(29(26)43-31-30(25)44-34(40)36-31)28-27(21)32(38)37(33(28)39)20-10-8-19(35)9-11-20/h3-13,21-22,25-29H,14-15H2,1-2H3,(H,36,40)/t21-,22-,25+,26+,27+,28+,29-/m1/s1
• InChIKey: RGWLQPBODNGZDL-CVCRLWIBSA-N
• XLogP: 6.15
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-14-(4-fluorophenyl)-9-[3-methoxy-4-[(2-methylphenyl)methoxy]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)-14-(4-fluorophenyl)-9-[3-methoxy-4-[(2-methylphenyl)methoxy]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 19251034) is (1R,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[3-methoxy-4-[(2-methylphenyl)methoxy]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)-14-(4-fluorophenyl)-9-[3-methoxy-4-[(2-methylphenyl)methoxy]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)-14-(4-fluorophenyl)-9-[3-methoxy-4-[(2-methylphenyl)methoxy]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 COc1cc([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)ccc1OCc1ccccc1C.

What is the InChIKey of (1R,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[3-methoxy-4-[(2-methylphenyl)methoxy]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 RGWLQPBODNGZDL-CVCRLWIBSA-N. The full InChI is InChI=1S/C34H29FN2O5S2/c1-16-5-3-4-6-18(16)15-42-23-12-7-17(13-24(23)41-2)25-26-21-14-22(29(26)43-31-30(25)44-34(40)36-31)28-27(21)32(38)37(33(28)39)20-10-8-19(35)9-11-20/h3-13,21-22,25-29H,14-15H2,1-2H3,(H,36,40)/t21-,22-,25+,26+,27+,28+,29-/m1/s1.

What are the key properties of (1R,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[3-methoxy-4-[(2-methylphenyl)methoxy]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)-14-(4-fluorophenyl)-9-[3-methoxy-4-[(2-methylphenyl)methoxy]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 628.75 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[3-methoxy-4-[(2-methylphenyl)methoxy]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 19251034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).