1-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]propan-2-one

C21H29F3N2O3 — CID 157427835

IUPAC1-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]propan-2-one
SMILESCC(=O)C[C@H]1CC[C@H](CCN2CCc3ccc(OCC(F)(F)F)nc3CC2)OC1
InChIInChI=1S/C21H29F3N2O3/c1-15(27)12-16-2-4-18(28-13-16)7-10-26-9-6-17-3-5-20(25-19(17)8-11-26)29-14-21(22,23)24/h3,5,16,18H,2,4,6-14H2,1H3/t16-,18-/m1/s1
InChIKeyBQEBHIRALICXHJ-SJLPKXTDSA-N
MW414.47 g/mol
LogP3.59
Rot. Bonds7

About 1-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]propan-2-one

1-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]propan-2-one (PubChem CID 157427835) has the molecular formula C21H29F3N2O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]propan-2-one
PubChem CID157427835
Molecular FormulaC21H29F3N2O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC Name1-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]propan-2-one
SMILESCC(=O)C[C@H]1CC[C@H](CCN2CCc3ccc(OCC(F)(F)F)nc3CC2)OC1
InChIInChI=1S/C21H29F3N2O3/c1-15(27)12-16-2-4-18(28-13-16)7-10-26-9-6-17-3-5-20(25-19(17)8-11-26)29-14-21(22,23)24/h3,5,16,18H,2,4,6-14H2,1H3/t16-,18-/m1/s1
InChIKeyBQEBHIRALICXHJ-SJLPKXTDSA-N
XLogP3.59
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-pyrazolo[1,5-a]pyridin-4-yl-2-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]ethanone
CID 159589003
2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]pyrazolo[1,5-a]pyridine-4-carboxamide
CID 138671187
2-(2-methyl-1,3-oxazol-5-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
CID 138671111
1-(2-methyl-3-pyridinyl)-2-[(3R,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]ethanone
CID 160584299
1,1,1-trifluoro-9-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]nonan-4-one
CID 152985056
2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]imidazo[1,2-a]pyridine-5-carboxamide
CID 162573603
1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(3-fluoro-1-methylpyrazol-4-yl)propan-2-one
CID 159889327
N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-4,4,4-trifluorobutanamide
CID 145451469
2-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-(2-methylimidazo[1,2-a]pyridin-5-yl)ethanone
CID 159537803
N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-methoxy-1,2-oxazol-5-yl)acetamide
CID 138670727
1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
CID 162158332
1-(2-methyl-1,3-thiazol-5-yl)-7-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]heptan-2-one
CID 149481701

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]propan-2-one?
The IUPAC name of 1-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]propan-2-one (CID 157427835) is 1-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]propan-2-one?
The canonical SMILES for 1-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]propan-2-one is CC(=O)C[C@H]1CC[C@H](CCN2CCc3ccc(OCC(F)(F)F)nc3CC2)OC1.
What is the InChIKey of 1-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]propan-2-one?
The InChIKey is BQEBHIRALICXHJ-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H29F3N2O3/c1-15(27)12-16-2-4-18(28-13-16)7-10-26-9-6-17-3-5-20(25-19(17)8-11-26)29-14-21(22,23)24/h3,5,16,18H,2,4,6-14H2,1H3/t16-,18-/m1/s1.
What are the key properties of 1-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]propan-2-one?
1-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]propan-2-one has a molecular weight of 414.47 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]propan-2-one is sourced from PubChem (CID 157427835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).