2-methyl-1-oxo-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]-3H-isoindole-4-carboxamide

C27H31F3N4O4S — CID 145451252

About 2-methyl-1-oxo-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]-3H-isoindole-4-carboxamide

2-methyl-1-oxo-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]-3H-isoindole-4-carboxamide (PubChem CID 145451252) has the molecular formula C27H31F3N4O4S and a molecular weight of 564.63 g/mol. Its IUPAC name is 2-methyl-1-oxo-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]-3H-isoindole-4-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-1-oxo-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]-3H-isoindole-4-carboxamide
• PubChem CID: 145451252
• Molecular Formula: C27H31F3N4O4S
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.20
• IUPAC Name: 2-methyl-1-oxo-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]-3H-isoindole-4-carboxamide
• SMILES: CN1Cc2c(C(=O)/N=C/C3CC[C@H](CCN4CCc5nc(OCC(F)(F)F)sc5CC4)OC3)cccc2C1=O
• InChI: InChI=1S/C27H31F3N4O4S/c1-33-14-21-19(3-2-4-20(21)25(33)36)24(35)31-13-17-5-6-18(37-15-17)7-10-34-11-8-22-23(9-12-34)39-26(32-22)38-16-27(28,29)30/h2-4,13,17-18H,5-12,14-16H2,1H3/b31-13+/t17?,18-/m1/s1
• InChIKey: DVTYRJFBMDNGQV-WZOXMDORSA-N
• XLogP: 4.17
• TPSA: 84.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxo-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]-3H-isoindole-4-carboxamide?

The IUPAC name of 2-methyl-1-oxo-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]-3H-isoindole-4-carboxamide (CID 145451252) is 2-methyl-1-oxo-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]-3H-isoindole-4-carboxamide.

What is the SMILES notation for 2-methyl-1-oxo-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]-3H-isoindole-4-carboxamide?

The canonical SMILES for 2-methyl-1-oxo-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]-3H-isoindole-4-carboxamide is CN1Cc2c(C(=O)/N=C/C3CC[C@H](CCN4CCc5nc(OCC(F)(F)F)sc5CC4)OC3)cccc2C1=O.

What is the InChIKey of 2-methyl-1-oxo-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]-3H-isoindole-4-carboxamide?

The InChIKey is DVTYRJFBMDNGQV-WZOXMDORSA-N. The full InChI is InChI=1S/C27H31F3N4O4S/c1-33-14-21-19(3-2-4-20(21)25(33)36)24(35)31-13-17-5-6-18(37-15-17)7-10-34-11-8-22-23(9-12-34)39-26(32-22)38-16-27(28,29)30/h2-4,13,17-18H,5-12,14-16H2,1H3/b31-13+/t17?,18-/m1/s1.

What are the key properties of 2-methyl-1-oxo-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]-3H-isoindole-4-carboxamide?

2-methyl-1-oxo-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]-3H-isoindole-4-carboxamide has a molecular weight of 564.63 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-oxo-N-[[(6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]methylidene]-3H-isoindole-4-carboxamide is sourced from PubChem (CID 145451252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).