7-(3-bromo-4-phenoxyphenyl)-N-[3-methoxy-4-(morpholin-4-ylmethyl)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-(3-bromo-4-phenoxyphenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[2-[(3-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-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

C86H67Br2FN18O11S3 — CID 158734086

About 7-(3-bromo-4-phenoxyphenyl)-N-[3-methoxy-4-(morpholin-4-ylmethyl)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-(3-bromo-4-phenoxyphenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[2-[(3-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-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-(3-bromo-4-phenoxyphenyl)-N-[3-methoxy-4-(morpholin-4-ylmethyl)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-(3-bromo-4-phenoxyphenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[2-[(3-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-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 (PubChem CID 158734086) has the molecular formula C86H67Br2FN18O11S3 and a molecular weight of 1803.60 g/mol. Its IUPAC name is 7-(3-bromo-4-phenoxyphenyl)-N-[3-methoxy-4-(morpholin-4-ylmethyl)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-(3-bromo-4-phenoxyphenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[2-[(3-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-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.

Molecular Properties

• Compound Name: 7-(3-bromo-4-phenoxyphenyl)-N-[3-methoxy-4-(morpholin-4-ylmethyl)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-(3-bromo-4-phenoxyphenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[2-[(3-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-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
• PubChem CID: 158734086
• Molecular Formula: C86H67Br2FN18O11S3
• Molecular Weight: 1803.60 g/mol
• Exact Mass: 1800.27
• IUPAC Name: 7-(3-bromo-4-phenoxyphenyl)-N-[3-methoxy-4-(morpholin-4-ylmethyl)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-(3-bromo-4-phenoxyphenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[2-[(3-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-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
• SMILES: COc1cc(NC(=O)c2sc3ncnc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)c(Br)c2)ccc1CN1CCOCC1.O=C(Nc1ccc(CN2CCCCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)c(Br)c1.O=C(O)c1sc2ncnc3c2c1NC(=O)N3c1ccc2nc(Cc3cccc(F)c3)[nH]c2c1
• InChI: InChI=1S/C32H27BrN6O5S.C32H27BrN6O3S.C22H13FN6O3S/c1-42-25-15-20(8-7-19(25)17-38-11-13-43-14-12-38)36-30(40)28-27-26-29(34-18-35-31(26)45-28)39(32(41)37-27)21-9-10-24(23(33)16-21)44-22-5-3-2-4-6-22;33-24-17-22(13-14-25(24)42-23-7-3-1-4-8-23)39-29-26-27(37-32(39)41)28(43-31(26)35-19-34-29)30(40)36-21-11-9-20(10-12-21)18-38-15-5-2-6-16-38;23-11-3-1-2-10(6-11)7-15-26-13-5-4-12(8-14(13)27-15)29-19-16-17(28-22(29)32)18(21(30)31)33-20(16)25-9-24-19/h2-10,15-16,18H,11-14,17H2,1H3,(H,36,40)(H,37,41);1,3-4,7-14,17,19H,2,5-6,15-16,18H2,(H,36,40)(H,37,41);1-6,8-9H,7H2,(H,26,27)(H,28,32)(H,30,31)
• InChIKey: ILLLDTRAXQTAMU-UHFFFAOYSA-N
• XLogP: 19.87
• TPSA: 341.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1803.60
LogP ≤ 5	19.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromo-4-phenoxyphenyl)-N-[3-methoxy-4-(morpholin-4-ylmethyl)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-(3-bromo-4-phenoxyphenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[2-[(3-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-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?

The IUPAC name of 7-(3-bromo-4-phenoxyphenyl)-N-[3-methoxy-4-(morpholin-4-ylmethyl)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-(3-bromo-4-phenoxyphenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[2-[(3-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-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 (CID 158734086) is 7-(3-bromo-4-phenoxyphenyl)-N-[3-methoxy-4-(morpholin-4-ylmethyl)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-(3-bromo-4-phenoxyphenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[2-[(3-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-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.

What is the SMILES notation for 7-(3-bromo-4-phenoxyphenyl)-N-[3-methoxy-4-(morpholin-4-ylmethyl)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-(3-bromo-4-phenoxyphenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[2-[(3-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-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?

The canonical SMILES for 7-(3-bromo-4-phenoxyphenyl)-N-[3-methoxy-4-(morpholin-4-ylmethyl)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-(3-bromo-4-phenoxyphenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[2-[(3-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-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 is COc1cc(NC(=O)c2sc3ncnc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)c(Br)c2)ccc1CN1CCOCC1.O=C(Nc1ccc(CN2CCCCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)c(Br)c1.O=C(O)c1sc2ncnc3c2c1NC(=O)N3c1ccc2nc(Cc3cccc(F)c3)[nH]c2c1.

What is the InChIKey of 7-(3-bromo-4-phenoxyphenyl)-N-[3-methoxy-4-(morpholin-4-ylmethyl)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-(3-bromo-4-phenoxyphenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[2-[(3-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-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?

The InChIKey is ILLLDTRAXQTAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BrN6O5S.C32H27BrN6O3S.C22H13FN6O3S/c1-42-25-15-20(8-7-19(25)17-38-11-13-43-14-12-38)36-30(40)28-27-26-29(34-18-35-31(26)45-28)39(32(41)37-27)21-9-10-24(23(33)16-21)44-22-5-3-2-4-6-22;33-24-17-22(13-14-25(24)42-23-7-3-1-4-8-23)39-29-26-27(37-32(39)41)28(43-31(26)35-19-34-29)30(40)36-21-11-9-20(10-12-21)18-38-15-5-2-6-16-38;23-11-3-1-2-10(6-11)7-15-26-13-5-4-12(8-14(13)27-15)29-19-16-17(28-22(29)32)18(21(30)31)33-20(16)25-9-24-19/h2-10,15-16,18H,11-14,17H2,1H3,(H,36,40)(H,37,41);1,3-4,7-14,17,19H,2,5-6,15-16,18H2,(H,36,40)(H,37,41);1-6,8-9H,7H2,(H,26,27)(H,28,32)(H,30,31).

What are the key properties of 7-(3-bromo-4-phenoxyphenyl)-N-[3-methoxy-4-(morpholin-4-ylmethyl)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-(3-bromo-4-phenoxyphenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[2-[(3-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-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-(3-bromo-4-phenoxyphenyl)-N-[3-methoxy-4-(morpholin-4-ylmethyl)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-(3-bromo-4-phenoxyphenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[2-[(3-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-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 has a molecular weight of 1803.60 g/mol, XLogP of 19.87, 19 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-bromo-4-phenoxyphenyl)-N-[3-methoxy-4-(morpholin-4-ylmethyl)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-(3-bromo-4-phenoxyphenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[2-[(3-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-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 is sourced from PubChem (CID 158734086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).