tert-butyl 4-[(10R,12R)-12-[[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-10-methyl-7-oxo-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate

C31H37ClF5N7O5S — CID 178022097

About tert-butyl 4-[(10R,12R)-12-[[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-10-methyl-7-oxo-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate

tert-butyl 4-[(10R,12R)-12-[[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-10-methyl-7-oxo-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate (PubChem CID 178022097) has the molecular formula C31H37ClF5N7O5S and a molecular weight of 750.19 g/mol. Its IUPAC name is tert-butyl 4-[(10R,12R)-12-[[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-10-methyl-7-oxo-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(10R,12R)-12-[[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-10-methyl-7-oxo-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate
• PubChem CID: 178022097
• Molecular Formula: C31H37ClF5N7O5S
• Molecular Weight: 750.19 g/mol
• Exact Mass: 749.22
• IUPAC Name: tert-butyl 4-[(10R,12R)-12-[[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-10-methyl-7-oxo-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate
• SMILES: C[C@@H]1C[C@H](C(=O)Nc2ccc(S(F)(F)(F)(F)F)cc2Cl)n2c1c(N1CCN(C(=O)OC(C)(C)C)CC1)c(=O)n1nc(C3=CCCCOC3)nc21
• InChI: InChI=1S/C31H37ClF5N7O5S/c1-18-15-23(27(45)38-22-9-8-20(16-21(22)32)50(33,34,35,36)37)43-24(18)25(41-10-12-42(13-11-41)30(47)49-31(2,3)4)28(46)44-29(43)39-26(40-44)19-7-5-6-14-48-17-19/h7-9,16,18,23H,5-6,10-15,17H2,1-4H3,(H,38,45)/t18-,23-/m1/s1
• InChIKey: DMIFTXWFYCHYQA-WZONZLPQSA-N
• XLogP: 7.14
• TPSA: 123.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.19
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(10R,12R)-12-[[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-10-methyl-7-oxo-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(10R,12R)-12-[[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-10-methyl-7-oxo-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate (CID 178022097) is tert-butyl 4-[(10R,12R)-12-[[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-10-methyl-7-oxo-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(10R,12R)-12-[[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-10-methyl-7-oxo-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(10R,12R)-12-[[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-10-methyl-7-oxo-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate is C[C@@H]1C[C@H](C(=O)Nc2ccc(S(F)(F)(F)(F)F)cc2Cl)n2c1c(N1CCN(C(=O)OC(C)(C)C)CC1)c(=O)n1nc(C3=CCCCOC3)nc21.

What is the InChIKey of tert-butyl 4-[(10R,12R)-12-[[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-10-methyl-7-oxo-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate?

The InChIKey is DMIFTXWFYCHYQA-WZONZLPQSA-N. The full InChI is InChI=1S/C31H37ClF5N7O5S/c1-18-15-23(27(45)38-22-9-8-20(16-21(22)32)50(33,34,35,36)37)43-24(18)25(41-10-12-42(13-11-41)30(47)49-31(2,3)4)28(46)44-29(43)39-26(40-44)19-7-5-6-14-48-17-19/h7-9,16,18,23H,5-6,10-15,17H2,1-4H3,(H,38,45)/t18-,23-/m1/s1.

What are the key properties of tert-butyl 4-[(10R,12R)-12-[[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-10-methyl-7-oxo-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate?

tert-butyl 4-[(10R,12R)-12-[[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-10-methyl-7-oxo-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate has a molecular weight of 750.19 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(10R,12R)-12-[[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-10-methyl-7-oxo-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate is sourced from PubChem (CID 178022097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).