methyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate

C20H18F3NO4 — CID 11047478

IUPACmethyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)Nc2cccc(C(F)(F)F)c2C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H18F3NO4/c1-27-12-8-6-11(7-9-12)13-10-14-15(20(21,22)23)4-3-5-16(14)24-18(25)17(13)19(26)28-2/h3-9,13,17H,10H2,1-2H3,(H,24,25)/t13-,17-/m0/s1
InChIKeyVPMFQXOUWCLOFP-GUYCJALGSA-N
MW393.36 g/mol
LogP3.78
Rot. Bonds3

About methyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate

methyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate (PubChem CID 11047478) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is methyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
PubChem CID11047478
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Namemethyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)Nc2cccc(C(F)(F)F)c2C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H18F3NO4/c1-27-12-8-6-11(7-9-12)13-10-14-15(20(21,22)23)4-3-5-16(14)24-18(25)17(13)19(26)28-2/h3-9,13,17H,10H2,1-2H3,(H,24,25)/t13-,17-/m0/s1
InChIKeyVPMFQXOUWCLOFP-GUYCJALGSA-N
XLogP3.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 15167078
methyl (1R,6R)-6-(4-methoxyphenyl)-2-oxo-4-[3-(trifluoromethyl)anilino]cyclohex-3-ene-1-carboxylate
CID 1267085
(3R,4R)-4-(4-methoxyphenyl)-3-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 15612122
1-(2-aminophenyl)-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 14821780
(3S,4R)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 70046943
(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 14156215
(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 70047231
[1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 10367173
1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 15612142
methyl (4S)-4-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 134409869
1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 23277158
(3R,4S)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 15137496

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate (CID 11047478) is methyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate is COC(=O)[C@@H]1C(=O)Nc2cccc(C(F)(F)F)c2C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate?
The InChIKey is VPMFQXOUWCLOFP-GUYCJALGSA-N. The full InChI is InChI=1S/C20H18F3NO4/c1-27-12-8-6-11(7-9-12)13-10-14-15(20(21,22)23)4-3-5-16(14)24-18(25)17(13)19(26)28-2/h3-9,13,17H,10H2,1-2H3,(H,24,25)/t13-,17-/m0/s1.
What are the key properties of methyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate?
methyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate has a molecular weight of 393.36 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate is sourced from PubChem (CID 11047478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).