2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide

C32H27F2N3O4S2 — CID 19249686

IUPAC2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCC(C)(C)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(F)cc4)c3S[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C32H27F2N3O4S2/c1-32(2,3)18-6-4-17(5-7-18)24-25-26(29(40)37(28(25)39)22-14-10-20(34)11-15-22)42-30-27(24)43-31(41)36(30)16-23(38)35-21-12-8-19(33)9-13-21/h4-15,24-26H,16H2,1-3H3,(H,35,38)/t24-,25-,26+/m0/s1
InChIKeyUQAASKBDCYERPA-KKUQBAQOSA-N
MW619.72 g/mol
LogP5.92
Rot. Bonds5

About 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide

2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 19249686) has the molecular formula C32H27F2N3O4S2 and a molecular weight of 619.72 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
PubChem CID19249686
Molecular FormulaC32H27F2N3O4S2
Molecular Weight619.72 g/mol
Exact Mass619.14
IUPAC Name2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCC(C)(C)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(F)cc4)c3S[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C32H27F2N3O4S2/c1-32(2,3)18-6-4-17(5-7-18)24-25-26(29(40)37(28(25)39)22-14-10-20(34)11-15-22)42-30-27(24)43-31(41)36(30)16-23(38)35-21-12-8-19(33)9-13-21/h4-15,24-26H,16H2,1-3H3,(H,35,38)/t24-,25-,26+/m0/s1
InChIKeyUQAASKBDCYERPA-KKUQBAQOSA-N
XLogP5.92
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.72
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide with MolForge

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Related Compounds

2-[(8R)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 43846032
2-[(8S)-8,11-bis(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 16636295
2-[(8R)-8-(4-tert-butylphenyl)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 43846272
2-[8-(4-tert-butylphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
CID 16558105
ethyl 4-[[2-[8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
CID 43848760
2-[8,11-bis(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide
CID 43848703
2-[(1S,8R,9S)-11-(4-bromophenyl)-8-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 18862193
2-[(8S)-8-(4-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 16636298
N-(4-fluorophenyl)-2-[(8S)-8-(4-fluorophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16635755
2-[11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 43847010
2-[(8R)-8-(4-tert-butylphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide
CID 43845768
2-[(8S)-8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 16634515

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide (CID 19249686) is 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide is CC(C)(C)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(F)cc4)c3S[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1.
What is the InChIKey of 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is UQAASKBDCYERPA-KKUQBAQOSA-N. The full InChI is InChI=1S/C32H27F2N3O4S2/c1-32(2,3)18-6-4-17(5-7-18)24-25-26(29(40)37(28(25)39)22-14-10-20(34)11-15-22)42-30-27(24)43-31(41)36(30)16-23(38)35-21-12-8-19(33)9-13-21/h4-15,24-26H,16H2,1-3H3,(H,35,38)/t24-,25-,26+/m0/s1.
What are the key properties of 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide?
2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 619.72 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 19249686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).