cyclohexyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate

C35H42BrClN6O5S — CID 10312716

About cyclohexyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate

cyclohexyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate (PubChem CID 10312716) has the molecular formula C35H42BrClN6O5S and a molecular weight of 774.18 g/mol. Its IUPAC name is cyclohexyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate
• PubChem CID: 10312716
• Molecular Formula: C35H42BrClN6O5S
• Molecular Weight: 774.18 g/mol
• Exact Mass: 772.18
• IUPAC Name: cyclohexyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate
• SMILES: Cc1cncn1CC1CN(C(=O)[C@H]2CN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2C(=O)OC2CCCCC2)CCS1(=O)=O
• InChI: InChI=1S/C35H42BrClN6O5S/c1-23-17-38-22-42(23)20-29-19-41(13-14-49(29,46)47)34(44)31-21-40(11-12-43(31)35(45)48-28-5-3-2-4-6-28)33-30-10-9-27(37)16-24(30)7-8-25-15-26(36)18-39-32(25)33/h9-10,15-18,22,28-29,31,33H,2-8,11-14,19-21H2,1H3/t29?,31-,33?/m1/s1
• InChIKey: ZEDIGUMLUHORGW-GMHFAUKKSA-N
• XLogP: 4.97
• TPSA: 117.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.18
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate?

The IUPAC name of cyclohexyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate (CID 10312716) is cyclohexyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for cyclohexyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for cyclohexyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate is Cc1cncn1CC1CN(C(=O)[C@H]2CN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2C(=O)OC2CCCCC2)CCS1(=O)=O.

What is the InChIKey of cyclohexyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate?

The InChIKey is ZEDIGUMLUHORGW-GMHFAUKKSA-N. The full InChI is InChI=1S/C35H42BrClN6O5S/c1-23-17-38-22-42(23)20-29-19-41(13-14-49(29,46)47)34(44)31-21-40(11-12-43(31)35(45)48-28-5-3-2-4-6-28)33-30-10-9-27(37)16-24(30)7-8-25-15-26(36)18-39-32(25)33/h9-10,15-18,22,28-29,31,33H,2-8,11-14,19-21H2,1H3/t29?,31-,33?/m1/s1.

What are the key properties of cyclohexyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate?

cyclohexyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 774.18 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[2-[(5-methylimidazol-1-yl)methyl]-1,1-dioxo-1,4-thiazinane-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 10312716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).