3-amino-7-(3-chloro-4-fluorophenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;7-(3-bromo-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-3-nitro-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-[7-(3-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-2-(3,4-dimethoxyphenyl)acetamide

C75H51BrCl3F4N21O10S4 — CID 159233733

About 3-amino-7-(3-chloro-4-fluorophenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;7-(3-bromo-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-3-nitro-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-[7-(3-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-2-(3,4-dimethoxyphenyl)acetamide

3-amino-7-(3-chloro-4-fluorophenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;7-(3-bromo-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-3-nitro-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-[7-(3-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 159233733) has the molecular formula C75H51BrCl3F4N21O10S4 and a molecular weight of 1796.89 g/mol. Its IUPAC name is 3-amino-7-(3-chloro-4-fluorophenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;7-(3-bromo-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-3-nitro-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-[7-(3-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 3-amino-7-(3-chloro-4-fluorophenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;7-(3-bromo-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-3-nitro-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-[7-(3-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-2-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 159233733
• Molecular Formula: C75H51BrCl3F4N21O10S4
• Molecular Weight: 1796.89 g/mol
• Exact Mass: 1793.12
• IUPAC Name: 3-amino-7-(3-chloro-4-fluorophenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;7-(3-bromo-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-3-nitro-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-[7-(3-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-2-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)Nc2sc3ncnc4c3c2NC(=O)N4c2ccc(F)c(Cl)c2)cc1OC.Nc1sc2ncnc3c2c1NC(=O)N3c1ccc(F)c(Cl)c1.O=C(Nc1ccc(CN2CCCCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(F)c(Br)c1.O=C1Nc2c([N+](=O)[O-])sc3ncnc(c23)N1c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C26H22BrFN6O2S.C23H17ClFN5O4S.C13H5ClFN5O3S.C13H7ClFN5OS/c27-18-12-17(8-9-19(18)28)34-23-20-21(32-26(34)36)22(37-25(20)30-14-29-23)24(35)31-16-6-4-15(5-7-16)13-33-10-2-1-3-11-33;1-33-15-6-3-11(7-16(15)34-2)8-17(31)28-22-19-18-20(26-10-27-21(18)35-22)30(23(32)29-19)12-4-5-14(25)13(24)9-12;14-6-3-5(1-2-7(6)15)19-10-8-9(18-13(19)21)12(20(22)23)24-11(8)17-4-16-10;14-6-3-5(1-2-7(6)15)20-11-8-9(19-13(20)21)10(16)22-12(8)18-4-17-11/h4-9,12,14H,1-3,10-11,13H2,(H,31,35)(H,32,36);3-7,9-10H,8H2,1-2H3,(H,28,31)(H,29,32);1-4H,(H,18,21);1-4H,16H2,(H,19,21)
• InChIKey: KTFHARBYIIRNEU-UHFFFAOYSA-N
• XLogP: 19.71
• TPSA: 381.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1796.89
LogP ≤ 5	19.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-(3-chloro-4-fluorophenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;7-(3-bromo-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-3-nitro-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-[7-(3-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-2-(3,4-dimethoxyphenyl)acetamide?

The IUPAC name of 3-amino-7-(3-chloro-4-fluorophenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;7-(3-bromo-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-3-nitro-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-[7-(3-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-2-(3,4-dimethoxyphenyl)acetamide (CID 159233733) is 3-amino-7-(3-chloro-4-fluorophenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;7-(3-bromo-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-3-nitro-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-[7-(3-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-2-(3,4-dimethoxyphenyl)acetamide.

What is the SMILES notation for 3-amino-7-(3-chloro-4-fluorophenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;7-(3-bromo-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-3-nitro-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-[7-(3-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-2-(3,4-dimethoxyphenyl)acetamide?

The canonical SMILES for 3-amino-7-(3-chloro-4-fluorophenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;7-(3-bromo-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-3-nitro-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-[7-(3-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2sc3ncnc4c3c2NC(=O)N4c2ccc(F)c(Cl)c2)cc1OC.Nc1sc2ncnc3c2c1NC(=O)N3c1ccc(F)c(Cl)c1.O=C(Nc1ccc(CN2CCCCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(F)c(Br)c1.O=C1Nc2c([N+](=O)[O-])sc3ncnc(c23)N1c1ccc(F)c(Cl)c1.

What is the InChIKey of 3-amino-7-(3-chloro-4-fluorophenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;7-(3-bromo-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-3-nitro-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-[7-(3-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-2-(3,4-dimethoxyphenyl)acetamide?

The InChIKey is KTFHARBYIIRNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrFN6O2S.C23H17ClFN5O4S.C13H5ClFN5O3S.C13H7ClFN5OS/c27-18-12-17(8-9-19(18)28)34-23-20-21(32-26(34)36)22(37-25(20)30-14-29-23)24(35)31-16-6-4-15(5-7-16)13-33-10-2-1-3-11-33;1-33-15-6-3-11(7-16(15)34-2)8-17(31)28-22-19-18-20(26-10-27-21(18)35-22)30(23(32)29-19)12-4-5-14(25)13(24)9-12;14-6-3-5(1-2-7(6)15)19-10-8-9(18-13(19)21)12(20(22)23)24-11(8)17-4-16-10;14-6-3-5(1-2-7(6)15)20-11-8-9(19-13(20)21)10(16)22-12(8)18-4-17-11/h4-9,12,14H,1-3,10-11,13H2,(H,31,35)(H,32,36);3-7,9-10H,8H2,1-2H3,(H,28,31)(H,29,32);1-4H,(H,18,21);1-4H,16H2,(H,19,21).

What are the key properties of 3-amino-7-(3-chloro-4-fluorophenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;7-(3-bromo-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-3-nitro-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-[7-(3-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-2-(3,4-dimethoxyphenyl)acetamide?

3-amino-7-(3-chloro-4-fluorophenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;7-(3-bromo-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-3-nitro-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-[7-(3-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 1796.89 g/mol, XLogP of 19.71, 14 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-7-(3-chloro-4-fluorophenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;7-(3-bromo-4-fluorophenyl)-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-(3-chloro-4-fluorophenyl)-3-nitro-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one;N-[7-(3-chloro-4-fluorophenyl)-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 159233733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).