methyl N-[[(11R)-6-(2,6-dimethylphenyl)-13-oxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]-N-propylcarbamate

C32H38F3N5O4S — CID 163245449

About methyl N-[[(11R)-6-(2,6-dimethylphenyl)-13-oxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]-N-propylcarbamate

methyl N-[[(11R)-6-(2,6-dimethylphenyl)-13-oxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]-N-propylcarbamate (PubChem CID 163245449) has the molecular formula C32H38F3N5O4S and a molecular weight of 645.75 g/mol. Its IUPAC name is methyl N-[[(11R)-6-(2,6-dimethylphenyl)-13-oxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]-N-propylcarbamate.

Molecular Properties

• Compound Name: methyl N-[[(11R)-6-(2,6-dimethylphenyl)-13-oxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]-N-propylcarbamate
• PubChem CID: 163245449
• Molecular Formula: C32H38F3N5O4S
• Molecular Weight: 645.75 g/mol
• Exact Mass: 645.26
• IUPAC Name: methyl N-[[(11R)-6-(2,6-dimethylphenyl)-13-oxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]-N-propylcarbamate
• SMILES: CCCN(CN1C(=O)c2cccc(c2)SNc2nc(cc(-c3c(C)cccc3C)n2)OC[C@H]1CC(C)(C)C(F)(F)F)C(=O)OC
• InChI: InChI=1S/C32H38F3N5O4S/c1-7-14-39(30(42)43-6)19-40-23(17-31(4,5)32(33,34)35)18-44-26-16-25(27-20(2)10-8-11-21(27)3)36-29(37-26)38-45-24-13-9-12-22(15-24)28(40)41/h8-13,15-16,23H,7,14,17-19H2,1-6H3,(H,36,37,38)/t23-/m1/s1
• InChIKey: ZVSQZJHBYWGLGL-HSZRJFAPSA-N
• XLogP: 7.50
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.75
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(11R)-6-(2,6-dimethylphenyl)-13-oxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]-N-propylcarbamate?

The IUPAC name of methyl N-[[(11R)-6-(2,6-dimethylphenyl)-13-oxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]-N-propylcarbamate (CID 163245449) is methyl N-[[(11R)-6-(2,6-dimethylphenyl)-13-oxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]-N-propylcarbamate.

What is the SMILES notation for methyl N-[[(11R)-6-(2,6-dimethylphenyl)-13-oxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]-N-propylcarbamate?

The canonical SMILES for methyl N-[[(11R)-6-(2,6-dimethylphenyl)-13-oxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]-N-propylcarbamate is CCCN(CN1C(=O)c2cccc(c2)SNc2nc(cc(-c3c(C)cccc3C)n2)OC[C@H]1CC(C)(C)C(F)(F)F)C(=O)OC.

What is the InChIKey of methyl N-[[(11R)-6-(2,6-dimethylphenyl)-13-oxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]-N-propylcarbamate?

The InChIKey is ZVSQZJHBYWGLGL-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H38F3N5O4S/c1-7-14-39(30(42)43-6)19-40-23(17-31(4,5)32(33,34)35)18-44-26-16-25(27-20(2)10-8-11-21(27)3)36-29(37-26)38-45-24-13-9-12-22(15-24)28(40)41/h8-13,15-16,23H,7,14,17-19H2,1-6H3,(H,36,37,38)/t23-/m1/s1.

What are the key properties of methyl N-[[(11R)-6-(2,6-dimethylphenyl)-13-oxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]-N-propylcarbamate?

methyl N-[[(11R)-6-(2,6-dimethylphenyl)-13-oxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]-N-propylcarbamate has a molecular weight of 645.75 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[(11R)-6-(2,6-dimethylphenyl)-13-oxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]methyl]-N-propylcarbamate is sourced from PubChem (CID 163245449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).