N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide

C29H36F2N4O3S — CID 155347417

About N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide

N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide (PubChem CID 155347417) has the molecular formula C29H36F2N4O3S and a molecular weight of 558.70 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide
• PubChem CID: 155347417
• Molecular Formula: C29H36F2N4O3S
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.25
• IUPAC Name: N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide
• SMILES: CN1Cc2c(C(=O)NC34CCC(CCN5CCc6nc(OCC(F)F)sc6CC5)(CC3)CC4)cccc2C1=O
• InChI: InChI=1S/C29H36F2N4O3S/c1-34-17-21-19(3-2-4-20(21)26(34)37)25(36)33-29-10-7-28(8-11-29,9-12-29)13-16-35-14-5-22-23(6-15-35)39-27(32-22)38-18-24(30)31/h2-4,24H,5-18H2,1H3,(H,33,36)
• InChIKey: NTYVEZVFGHVTOQ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide?

The IUPAC name of N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide (CID 155347417) is N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide.

What is the SMILES notation for N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide?

The canonical SMILES for N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide is CN1Cc2c(C(=O)NC34CCC(CCN5CCc6nc(OCC(F)F)sc6CC5)(CC3)CC4)cccc2C1=O.

What is the InChIKey of N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide?

The InChIKey is NTYVEZVFGHVTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N4O3S/c1-34-17-21-19(3-2-4-20(21)26(34)37)25(36)33-29-10-7-28(8-11-29,9-12-29)13-16-35-14-5-22-23(6-15-35)39-27(32-22)38-18-24(30)31/h2-4,24H,5-18H2,1H3,(H,33,36).

What are the key properties of N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide?

N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide has a molecular weight of 558.70 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide is sourced from PubChem (CID 155347417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).