7-(4-bromo-2-fluorophenyl)-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-bromo-2-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;7-(2,4-dichloro-5-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;6-oxo-7-(3,4,5-trimethoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid

C73H52Br2Cl2F2N18O18S4 — CID 158340061

About 7-(4-bromo-2-fluorophenyl)-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-bromo-2-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;7-(2,4-dichloro-5-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;6-oxo-7-(3,4,5-trimethoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid

7-(4-bromo-2-fluorophenyl)-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-bromo-2-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;7-(2,4-dichloro-5-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;6-oxo-7-(3,4,5-trimethoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (PubChem CID 158340061) has the molecular formula C73H52Br2Cl2F2N18O18S4 and a molecular weight of 1866.30 g/mol. Its IUPAC name is 7-(4-bromo-2-fluorophenyl)-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-bromo-2-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;7-(2,4-dichloro-5-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;6-oxo-7-(3,4,5-trimethoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-(4-bromo-2-fluorophenyl)-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-bromo-2-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;7-(2,4-dichloro-5-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;6-oxo-7-(3,4,5-trimethoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
• PubChem CID: 158340061
• Molecular Formula: C73H52Br2Cl2F2N18O18S4
• Molecular Weight: 1866.30 g/mol
• Exact Mass: 1862.03
• IUPAC Name: 7-(4-bromo-2-fluorophenyl)-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-bromo-2-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;7-(2,4-dichloro-5-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;6-oxo-7-(3,4,5-trimethoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
• SMILES: COc1cc(N2C(=O)Nc3c(C(=O)O)sc4ncnc2c34)c(Cl)cc1Cl.COc1cc(N2C(=O)Nc3c(C(=O)O)sc4ncnc2c34)cc(OC)c1OC.COc1cc(NC(=O)c2sc3ncnc4c3c2NC(=O)N4c2ccc(Br)cc2F)ccc1OCCN1CCOCC1.O=C(O)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Br)cc1F
• InChI: InChI=1S/C27H24BrFN6O5S.C17H14N4O6S.C15H8Cl2N4O4S.C14H6BrFN4O3S/c1-38-20-13-16(3-5-19(20)40-11-8-34-6-9-39-10-7-34)32-25(36)23-22-21-24(30-14-31-26(21)41-23)35(27(37)33-22)18-4-2-15(28)12-17(18)29;1-25-8-4-7(5-9(26-2)12(8)27-3)21-14-10-11(20-17(21)24)13(16(22)23)28-15(10)19-6-18-14;1-25-8-3-7(5(16)2-6(8)17)21-12-9-10(20-15(21)24)11(14(22)23)26-13(9)19-4-18-12;15-5-1-2-7(6(16)3-5)20-11-8-9(19-14(20)23)10(13(21)22)24-12(8)18-4-17-11/h2-5,12-14H,6-11H2,1H3,(H,32,36)(H,33,37);4-6H,1-3H3,(H,20,24)(H,22,23);2-4H,1H3,(H,20,24)(H,22,23);1-4H,(H,19,23)(H,21,22)
• InChIKey: GRAXTYIVMCARKG-UHFFFAOYSA-N
• XLogP: 16.71
• TPSA: 441.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1866.30
LogP ≤ 5	16.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromo-2-fluorophenyl)-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-bromo-2-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;7-(2,4-dichloro-5-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;6-oxo-7-(3,4,5-trimethoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?

The IUPAC name of 7-(4-bromo-2-fluorophenyl)-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-bromo-2-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;7-(2,4-dichloro-5-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;6-oxo-7-(3,4,5-trimethoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (CID 158340061) is 7-(4-bromo-2-fluorophenyl)-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-bromo-2-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;7-(2,4-dichloro-5-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;6-oxo-7-(3,4,5-trimethoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid.

What is the SMILES notation for 7-(4-bromo-2-fluorophenyl)-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-bromo-2-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;7-(2,4-dichloro-5-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;6-oxo-7-(3,4,5-trimethoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?

The canonical SMILES for 7-(4-bromo-2-fluorophenyl)-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-bromo-2-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;7-(2,4-dichloro-5-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;6-oxo-7-(3,4,5-trimethoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is COc1cc(N2C(=O)Nc3c(C(=O)O)sc4ncnc2c34)c(Cl)cc1Cl.COc1cc(N2C(=O)Nc3c(C(=O)O)sc4ncnc2c34)cc(OC)c1OC.COc1cc(NC(=O)c2sc3ncnc4c3c2NC(=O)N4c2ccc(Br)cc2F)ccc1OCCN1CCOCC1.O=C(O)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Br)cc1F.

What is the InChIKey of 7-(4-bromo-2-fluorophenyl)-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-bromo-2-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;7-(2,4-dichloro-5-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;6-oxo-7-(3,4,5-trimethoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?

The InChIKey is GRAXTYIVMCARKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrFN6O5S.C17H14N4O6S.C15H8Cl2N4O4S.C14H6BrFN4O3S/c1-38-20-13-16(3-5-19(20)40-11-8-34-6-9-39-10-7-34)32-25(36)23-22-21-24(30-14-31-26(21)41-23)35(27(37)33-22)18-4-2-15(28)12-17(18)29;1-25-8-4-7(5-9(26-2)12(8)27-3)21-14-10-11(20-17(21)24)13(16(22)23)28-15(10)19-6-18-14;1-25-8-3-7(5(16)2-6(8)17)21-12-9-10(20-15(21)24)11(14(22)23)26-13(9)19-4-18-12;15-5-1-2-7(6(16)3-5)20-11-8-9(19-14(20)23)10(13(21)22)24-12(8)18-4-17-11/h2-5,12-14H,6-11H2,1H3,(H,32,36)(H,33,37);4-6H,1-3H3,(H,20,24)(H,22,23);2-4H,1H3,(H,20,24)(H,22,23);1-4H,(H,19,23)(H,21,22).

What are the key properties of 7-(4-bromo-2-fluorophenyl)-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-bromo-2-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;7-(2,4-dichloro-5-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;6-oxo-7-(3,4,5-trimethoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?

7-(4-bromo-2-fluorophenyl)-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-bromo-2-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;7-(2,4-dichloro-5-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;6-oxo-7-(3,4,5-trimethoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid has a molecular weight of 1866.30 g/mol, XLogP of 16.71, 18 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-bromo-2-fluorophenyl)-N-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-bromo-2-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;7-(2,4-dichloro-5-methoxyphenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid;6-oxo-7-(3,4,5-trimethoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is sourced from PubChem (CID 158340061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).