4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C18H16F3NO2 — CID 15167078

IUPAC4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1ccc(C2CC(=O)Nc3cccc(C(F)(F)F)c3C2)cc1
InChIInChI=1S/C18H16F3NO2/c1-24-13-7-5-11(6-8-13)12-9-14-15(18(19,20)21)3-2-4-16(14)22-17(23)10-12/h2-8,12H,9-10H2,1H3,(H,22,23)
InChIKeyRTILQBAHRSWJNU-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.38
Rot. Bonds2

About 4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 15167078) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID15167078
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOc1ccc(C2CC(=O)Nc3cccc(C(F)(F)F)c3C2)cc1
InChIInChI=1S/C18H16F3NO2/c1-24-13-7-5-11(6-8-13)12-9-14-15(18(19,20)21)3-2-4-16(14)22-17(23)10-12/h2-8,12H,9-10H2,1H3,(H,22,23)
InChIKeyRTILQBAHRSWJNU-UHFFFAOYSA-N
XLogP4.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (3S,4R)-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
CID 11047478
4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 54235382
(6R,9R)-9-(4-methoxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1123020
5-(trifluoromethyl)-3,4-dihydro-1H-quinolin-2-one
CID 162620911
1-(2-aminophenyl)-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 14821780
4-(3-fluorophenyl)-7-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060683
(6S,9R)-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 983846
7-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062332
(4S)-7-hydroxy-4-(4-methoxyphenyl)-3,4-dihydro-1H-quinolin-2-one
CID 95166951
(6R,9S)-6-(2,6-difluorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140268
1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 15612142
9-(4-propan-2-yloxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064246

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 15167078) is 4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is COc1ccc(C2CC(=O)Nc3cccc(C(F)(F)F)c3C2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is RTILQBAHRSWJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2/c1-24-13-7-5-11(6-8-13)12-9-14-15(18(19,20)21)3-2-4-16(14)22-17(23)10-12/h2-8,12H,9-10H2,1H3,(H,22,23).
What are the key properties of 4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 335.33 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 15167078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).