1,1,1-trifluoro-9-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]nonan-4-one

C20H26F6N2O2 — CID 152985056

IUPAC1,1,1-trifluoro-9-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]nonan-4-one
SMILESO=C(CCCCCN1CCc2ccc(OCC(F)(F)F)nc2CC1)CCC(F)(F)F
InChIInChI=1S/C20H26F6N2O2/c21-19(22,23)10-7-16(29)4-2-1-3-11-28-12-8-15-5-6-18(27-17(15)9-13-28)30-14-20(24,25)26/h5-6H,1-4,7-14H2
InChIKeyUVDMKEKYBSXUST-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.90
Rot. Bonds10

About 1,1,1-trifluoro-9-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]nonan-4-one

1,1,1-trifluoro-9-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]nonan-4-one (PubChem CID 152985056) has the molecular formula C20H26F6N2O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 1,1,1-trifluoro-9-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]nonan-4-one.

Molecular Properties

Compound Name1,1,1-trifluoro-9-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]nonan-4-one
PubChem CID152985056
Molecular FormulaC20H26F6N2O2
Molecular Weight440.43 g/mol
Exact Mass440.19
IUPAC Name1,1,1-trifluoro-9-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]nonan-4-one
SMILESO=C(CCCCCN1CCc2ccc(OCC(F)(F)F)nc2CC1)CCC(F)(F)F
InChIInChI=1S/C20H26F6N2O2/c21-19(22,23)10-7-16(29)4-2-1-3-11-28-12-8-15-5-6-18(27-17(15)9-13-28)30-14-20(24,25)26/h5-6H,1-4,7-14H2
InChIKeyUVDMKEKYBSXUST-UHFFFAOYSA-N
XLogP4.90
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
7-(3-ethylhexyl)-2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine
CID 145451478
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-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]acetamide
CID 138671169
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
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
N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-1-methyl-6-oxopyridine-2-carboxamide
CID 138671522
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
N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetamide
CID 138671175
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
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
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

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-9-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]nonan-4-one?
The IUPAC name of 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) is 1,1,1-trifluoro-9-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]nonan-4-one.
What is the SMILES notation for 1,1,1-trifluoro-9-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]nonan-4-one?
The canonical SMILES for 1,1,1-trifluoro-9-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]nonan-4-one is O=C(CCCCCN1CCc2ccc(OCC(F)(F)F)nc2CC1)CCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-9-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]nonan-4-one?
The InChIKey is UVDMKEKYBSXUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F6N2O2/c21-19(22,23)10-7-16(29)4-2-1-3-11-28-12-8-15-5-6-18(27-17(15)9-13-28)30-14-20(24,25)26/h5-6H,1-4,7-14H2.
What are the key properties of 1,1,1-trifluoro-9-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]nonan-4-one?
1,1,1-trifluoro-9-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]nonan-4-one has a molecular weight of 440.43 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-9-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]nonan-4-one is sourced from PubChem (CID 152985056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).