2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

C34H27ClFN3O6S2 — CID 19252713

About 2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 19252713) has the molecular formula C34H27ClFN3O6S2 and a molecular weight of 692.19 g/mol. Its IUPAC name is 2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 19252713
• Molecular Formula: C34H27ClFN3O6S2
• Molecular Weight: 692.19 g/mol
• Exact Mass: 691.10
• IUPAC Name: 2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(Cl)cc6)C(=O)[C@@H]45)[C@H]23)ccc1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C34H27ClFN3O6S2/c1-44-23-12-15(2-11-22(23)45-14-24(40)37-18-7-5-17(36)6-8-18)25-26-20-13-21(29(26)46-31-30(25)47-34(43)38-31)28-27(20)32(41)39(33(28)42)19-9-3-16(35)4-10-19/h2-12,20-21,25-29H,13-14H2,1H3,(H,37,40)(H,38,43)/t20-,21-,25+,26-,27+,28+,29-/m1/s1
• InChIKey: SVPIWSPXTSHYSA-UKJMQGMHSA-N
• XLogP: 5.93
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.19
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
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 2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 19252713) is 2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(Cl)cc6)C(=O)[C@@H]45)[C@H]23)ccc1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is SVPIWSPXTSHYSA-UKJMQGMHSA-N. The full InChI is InChI=1S/C34H27ClFN3O6S2/c1-44-23-12-15(2-11-22(23)45-14-24(40)37-18-7-5-17(36)6-8-18)25-26-20-13-21(29(26)46-31-30(25)47-34(43)38-31)28-27(20)32(41)39(33(28)42)19-9-3-16(35)4-10-19/h2-12,20-21,25-29H,13-14H2,1H3,(H,37,40)(H,38,43)/t20-,21-,25+,26-,27+,28+,29-/m1/s1.

What are the key properties of 2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 692.19 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 19252713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).