(4aR,9aR)-5-methyl-1-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one

C18H21F3N2O2 — CID 110124796

IUPAC(4aR,9aR)-5-methyl-1-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
SMILESCN1C(=O)CCC[C@@H]2[C@H]1CCCN2C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H21F3N2O2/c1-22-14-8-4-10-23(15(14)7-3-9-16(22)24)17(25)12-5-2-6-13(11-12)18(19,20)21/h2,5-6,11,14-15H,3-4,7-10H2,1H3/t14-,15-/m1/s1
InChIKeyFZMXGIKWHUWMGP-HUUCEWRRSA-N
MW354.37 g/mol
LogP3.32
Rot. Bonds1

About (4aR,9aR)-5-methyl-1-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one

(4aR,9aR)-5-methyl-1-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one (PubChem CID 110124796) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is (4aR,9aR)-5-methyl-1-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one.

Molecular Properties

Compound Name(4aR,9aR)-5-methyl-1-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
PubChem CID110124796
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name(4aR,9aR)-5-methyl-1-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
SMILESCN1C(=O)CCC[C@@H]2[C@H]1CCCN2C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H21F3N2O2/c1-22-14-8-4-10-23(15(14)7-3-9-16(22)24)17(25)12-5-2-6-13(11-12)18(19,20)21/h2,5-6,11,14-15H,3-4,7-10H2,1H3/t14-,15-/m1/s1
InChIKeyFZMXGIKWHUWMGP-HUUCEWRRSA-N
XLogP3.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,9aR)-5-methyl-1-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one with MolForge

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Related Compounds

(4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
CID 110135818
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
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1-[3-(trifluoromethyl)benzoyl]piperidine-2-carboxylic acid
CID 43079381
(3-methylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 78783825
[2-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119437119
(1R,2R,9R)-11-[3-(trifluoromethyl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194948
4-(2-methoxyethyl)-1-[3-(trifluoromethyl)benzoyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134071428
(3aS,9aR)-1-(1-methylpyrazole-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110136582
(4aR,9aR)-1-(5-fluoro-2-methoxybenzoyl)-5-methyl-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
CID 110124832
1-[3-(trifluoromethyl)benzoyl]piperidin-4-one
CID 3815225
octadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91737975
[(2R)-2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 92877733

Frequently Asked Questions

What is the IUPAC name of (4aR,9aR)-5-methyl-1-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one?
The IUPAC name of (4aR,9aR)-5-methyl-1-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one (CID 110124796) is (4aR,9aR)-5-methyl-1-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one.
What is the SMILES notation for (4aR,9aR)-5-methyl-1-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one?
The canonical SMILES for (4aR,9aR)-5-methyl-1-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one is CN1C(=O)CCC[C@@H]2[C@H]1CCCN2C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (4aR,9aR)-5-methyl-1-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one?
The InChIKey is FZMXGIKWHUWMGP-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-22-14-8-4-10-23(15(14)7-3-9-16(22)24)17(25)12-5-2-6-13(11-12)18(19,20)21/h2,5-6,11,14-15H,3-4,7-10H2,1H3/t14-,15-/m1/s1.
What are the key properties of (4aR,9aR)-5-methyl-1-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one?
(4aR,9aR)-5-methyl-1-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one has a molecular weight of 354.37 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aR)-5-methyl-1-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one is sourced from PubChem (CID 110124796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).