4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

C32H32F3N9O6S — CID 171731042

About 4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 171731042) has the molecular formula C32H32F3N9O6S and a molecular weight of 727.73 g/mol. Its IUPAC name is 4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
• PubChem CID: 171731042
• Molecular Formula: C32H32F3N9O6S
• Molecular Weight: 727.73 g/mol
• Exact Mass: 727.21
• IUPAC Name: 4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
• SMILES: CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3COC3=C(C(=O)Nc4cc(C)on4)N(C)S(=O)(=O)c4ccccc43)n12
• InChI: InChI=1S/C32H32F3N9O6S/c1-4-19-14-43(31(46)38-16-32(33,34)35)15-21(19)23-12-36-26-13-37-29-22(44(23)26)9-10-42(29)17-49-28-20-7-5-6-8-24(20)51(47,48)41(3)27(28)30(45)39-25-11-18(2)50-40-25/h5-13,19,21H,4,14-17H2,1-3H3,(H,38,46)(H,39,40,45)/t19-,21+/m1/s1
• InChIKey: IXCLCSGVKUXXBA-CTNGQTDRSA-N
• XLogP: 4.29
• TPSA: 169.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.73
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?

The IUPAC name of 4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (CID 171731042) is 4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.

What is the SMILES notation for 4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?

The canonical SMILES for 4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3c(ccn3COC3=C(C(=O)Nc4cc(C)on4)N(C)S(=O)(=O)c4ccccc43)n12.

What is the InChIKey of 4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?

The InChIKey is IXCLCSGVKUXXBA-CTNGQTDRSA-N. The full InChI is InChI=1S/C32H32F3N9O6S/c1-4-19-14-43(31(46)38-16-32(33,34)35)15-21(19)23-12-36-26-13-37-29-22(44(23)26)9-10-42(29)17-49-28-20-7-5-6-8-24(20)51(47,48)41(3)27(28)30(45)39-25-11-18(2)50-40-25/h5-13,19,21H,4,14-17H2,1-3H3,(H,38,46)(H,39,40,45)/t19-,21+/m1/s1.

What are the key properties of 4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?

4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 727.73 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[12-[(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 171731042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).