11-(4-fluorophenyl)-8-(3-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C27H19FN2O4S2 — CID 43850334

IUPAC11-(4-fluorophenyl)-8-(3-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESO=C1C2Sc3[nH]c(=O)sc3C(c3cccc(OCc4ccccc4)c3)C2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C27H19FN2O4S2/c28-17-9-11-18(12-10-17)30-25(31)21-20(22-24(29-27(33)36-22)35-23(21)26(30)32)16-7-4-8-19(13-16)34-14-15-5-2-1-3-6-15/h1-13,20-21,23H,14H2,(H,29,33)
InChIKeyWOVLUHXZDHNNOW-UHFFFAOYSA-N
MW518.59 g/mol
LogP4.95
Rot. Bonds5

About 11-(4-fluorophenyl)-8-(3-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

11-(4-fluorophenyl)-8-(3-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43850334) has the molecular formula C27H19FN2O4S2 and a molecular weight of 518.59 g/mol. Its IUPAC name is 11-(4-fluorophenyl)-8-(3-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

Compound Name11-(4-fluorophenyl)-8-(3-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID43850334
Molecular FormulaC27H19FN2O4S2
Molecular Weight518.59 g/mol
Exact Mass518.08
IUPAC Name11-(4-fluorophenyl)-8-(3-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESO=C1C2Sc3[nH]c(=O)sc3C(c3cccc(OCc4ccccc4)c3)C2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C27H19FN2O4S2/c28-17-9-11-18(12-10-17)30-25(31)21-20(22-24(29-27(33)36-22)35-23(21)26(30)32)16-7-4-8-19(13-16)34-14-15-5-2-1-3-6-15/h1-13,20-21,23H,14H2,(H,29,33)
InChIKeyWOVLUHXZDHNNOW-UHFFFAOYSA-N
XLogP4.95
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-(4-fluorophenyl)-8-(3-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione with MolForge

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Related Compounds

(1R,8R,9R)-11-(4-fluorophenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251796
11-(4-fluorophenyl)-8-(3-phenoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850333
11-(4-fluorophenyl)-8-(2-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850362
N-(4-fluorophenyl)-2-[3-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 19255087
(8S)-11-(4-methylphenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78581245
(1R,8R,9R)-8-(5-bromo-2-phenylmethoxyphenyl)-11-(4-fluorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251804
(1R,8R,9R)-8-[4-[(3-methylphenyl)methoxy]phenyl]-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251675
11-(4-fluorophenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43852928
11-(4-methoxyphenyl)-8-(3-phenoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850154
(1R,8R,9R)-11-(4-nitrophenyl)-8-(4-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251489
N-(4-hydroxyphenyl)-2-[3-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 78580414
(1S,8S,9R)-11-(4-ethoxyphenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 6559988

Frequently Asked Questions

What is the IUPAC name of 11-(4-fluorophenyl)-8-(3-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The IUPAC name of 11-(4-fluorophenyl)-8-(3-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43850334) is 11-(4-fluorophenyl)-8-(3-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.
What is the SMILES notation for 11-(4-fluorophenyl)-8-(3-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The canonical SMILES for 11-(4-fluorophenyl)-8-(3-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C1C2Sc3[nH]c(=O)sc3C(c3cccc(OCc4ccccc4)c3)C2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 11-(4-fluorophenyl)-8-(3-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is WOVLUHXZDHNNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN2O4S2/c28-17-9-11-18(12-10-17)30-25(31)21-20(22-24(29-27(33)36-22)35-23(21)26(30)32)16-7-4-8-19(13-16)34-14-15-5-2-1-3-6-15/h1-13,20-21,23H,14H2,(H,29,33).
What are the key properties of 11-(4-fluorophenyl)-8-(3-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
11-(4-fluorophenyl)-8-(3-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 518.59 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-fluorophenyl)-8-(3-phenylmethoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 43850334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).