9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one

C12H13F3N2O2 — CID 23654542

IUPAC9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one
SMILESCC1CN(C(=O)C(F)(F)F)CCc2ccc(=O)[nH]c21
InChIInChI=1S/C12H13F3N2O2/c1-7-6-17(11(19)12(13,14)15)5-4-8-2-3-9(18)16-10(7)8/h2-3,7H,4-6H2,1H3,(H,16,18)
InChIKeyZEXUMXOXRMQXDO-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.43
Rot. Bonds

About 9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one

9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one (PubChem CID 23654542) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one
PubChem CID23654542
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one
SMILESCC1CN(C(=O)C(F)(F)F)CCc2ccc(=O)[nH]c21
InChIInChI=1S/C12H13F3N2O2/c1-7-6-17(11(19)12(13,14)15)5-4-8-2-3-9(18)16-10(7)8/h2-3,7H,4-6H2,1H3,(H,16,18)
InChIKeyZEXUMXOXRMQXDO-UHFFFAOYSA-N
XLogP1.43
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one with MolForge

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Related Compounds

6-acetyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one
CID 71801565
N,N-dimethyl-2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxamide
CID 97406170
5-methyl-7-(trifluoroacetyl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-ol
CID 23654108
3-bromo-5-methyl-7-(trifluoroacetyl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-ol
CID 23654111
3-iodo-5-methyl-7-(trifluoroacetyl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-ol
CID 23654195
3-iodo-1,5-dimethyl-7-(trifluoroacetyl)-1,5,6,7,8,9-hexahydro-2H-pyrido[2,3-d]azepin-2-one
CID 23654198
4-bromo-9-methyl-7-(trifluoroacetyl)-1,5,6,7,8,9-hexahydro-2H-pyrido[2,3-d]azepin-2-one
CID 23654541
6-(Heptafluoropropyl)-2-oxo-N-propyl-1,2-dihydropyridine-3-carboxamide
CID 59828242
6-ethyl-N,5-dimethyl-2-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxamide
CID 68082881
1-Methyl-7-(methylamino)-4-(trifluoromethyl)-7,8-dihydroquinolin-2-one
CID 123731183
1-[(5-Amino-5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 144095303
N-[1-methyl-4-[[2-oxo-5-(trifluoromethyl)pyridin-1-yl]methyl]cyclohepta-2,4,6-trien-1-yl]acetamide
CID 144095311

Frequently Asked Questions

What is the IUPAC name of 9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
The IUPAC name of 9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one (CID 23654542) is 9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
The canonical SMILES for 9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one is CC1CN(C(=O)C(F)(F)F)CCc2ccc(=O)[nH]c21.
What is the InChIKey of 9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
The InChIKey is ZEXUMXOXRMQXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-7-6-17(11(19)12(13,14)15)5-4-8-2-3-9(18)16-10(7)8/h2-3,7H,4-6H2,1H3,(H,16,18).
What are the key properties of 9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one?
9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one has a molecular weight of 274.24 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-7-(2,2,2-trifluoroacetyl)-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 23654542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).