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

C29H35F3N4O3S — CID 155347399

IUPAC2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-3H-isoindole-4-carboxamide
SMILESCN1Cc2c(C(=O)NC34CCC(CCN5CCc6nc(OCC(F)(F)F)sc6CC5)(CC3)CC4)cccc2C1=O
InChIInChI=1S/C29H35F3N4O3S/c1-35-17-21-19(3-2-4-20(21)25(35)38)24(37)34-28-10-7-27(8-11-28,9-12-28)13-16-36-14-5-22-23(6-15-36)40-26(33-22)39-18-29(30,31)32/h2-4H,5-18H2,1H3,(H,34,37)
InChIKeyUYNTZKCUFSBUOJ-UHFFFAOYSA-N
MW576.69 g/mol
LogP4.98
Rot. Bonds7

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

2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-3H-isoindole-4-carboxamide (PubChem CID 155347399) has the molecular formula C29H35F3N4O3S and a molecular weight of 576.69 g/mol. Its IUPAC name is 2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-3H-isoindole-4-carboxamide.

Molecular Properties

Compound Name2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-3H-isoindole-4-carboxamide
PubChem CID155347399
Molecular FormulaC29H35F3N4O3S
Molecular Weight576.69 g/mol
Exact Mass576.24
IUPAC Name2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-3H-isoindole-4-carboxamide
SMILESCN1Cc2c(C(=O)NC34CCC(CCN5CCc6nc(OCC(F)(F)F)sc6CC5)(CC3)CC4)cccc2C1=O
InChIInChI=1S/C29H35F3N4O3S/c1-35-17-21-19(3-2-4-20(21)25(35)38)24(37)34-28-10-7-27(8-11-28,9-12-28)13-16-36-14-5-22-23(6-15-36)40-26(33-22)39-18-29(30,31)32/h2-4H,5-18H2,1H3,(H,34,37)
InChIKeyUYNTZKCUFSBUOJ-UHFFFAOYSA-N
XLogP4.98
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.69
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-methyl-1-oxo-N-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide
CID 138670519
N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-oxo-1,3-dihydroindole-7-carboxamide
CID 138670797
2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide
CID 138671149
2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide
CID 138671431
2-ethyl-1-oxo-N-[4-[2-[2-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide
CID 138671635
2-methyl-1-oxo-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide
CID 138671917
N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxoisoquinoline-5-carboxamide
CID 138672083
N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide
CID 147029221
N-[4-[2-[2-(3,3-difluorocyclobutyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide
CID 152907261
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
N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methyl-1-oxo-3H-isoindole-4-carboxamide
CID 155791940
N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methyl-1-oxoisoquinoline-5-carboxamide
CID 156058340

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-3H-isoindole-4-carboxamide?
The IUPAC name of 2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-3H-isoindole-4-carboxamide (CID 155347399) is 2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-3H-isoindole-4-carboxamide.
What is the SMILES notation for 2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-3H-isoindole-4-carboxamide?
The canonical SMILES for 2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-3H-isoindole-4-carboxamide is CN1Cc2c(C(=O)NC34CCC(CCN5CCc6nc(OCC(F)(F)F)sc6CC5)(CC3)CC4)cccc2C1=O.
What is the InChIKey of 2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-3H-isoindole-4-carboxamide?
The InChIKey is UYNTZKCUFSBUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O3S/c1-35-17-21-19(3-2-4-20(21)25(35)38)24(37)34-28-10-7-27(8-11-28,9-12-28)13-16-36-14-5-22-23(6-15-36)40-26(33-22)39-18-29(30,31)32/h2-4H,5-18H2,1H3,(H,34,37).
What are the key properties of 2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-3H-isoindole-4-carboxamide?
2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-3H-isoindole-4-carboxamide has a molecular weight of 576.69 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-oxo-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-1-bicyclo[2.2.2]octanyl]-3H-isoindole-4-carboxamide is sourced from PubChem (CID 155347399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).