1-(4-cyclopropyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

C16H18F3NO2 — CID 87378536

IUPAC1-(4-cyclopropyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESCOc1ccc2c(c1)CCN(C(=O)C(F)(F)F)C(C1CC1)C2
InChIInChI=1S/C16H18F3NO2/c1-22-13-5-4-11-9-14(10-2-3-10)20(7-6-12(11)8-13)15(21)16(17,18)19/h4-5,8,10,14H,2-3,6-7,9H2,1H3
InChIKeyUIJRVFJPQHBJCM-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.96
Rot. Bonds2

About 1-(4-cyclopropyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

1-(4-cyclopropyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (PubChem CID 87378536) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 1-(4-cyclopropyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4-cyclopropyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
PubChem CID87378536
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name1-(4-cyclopropyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESCOc1ccc2c(c1)CCN(C(=O)C(F)(F)F)C(C1CC1)C2
InChIInChI=1S/C16H18F3NO2/c1-22-13-5-4-11-9-14(10-2-3-10)20(7-6-12(11)8-13)15(21)16(17,18)19/h4-5,8,10,14H,2-3,6-7,9H2,1H3
InChIKeyUIJRVFJPQHBJCM-UHFFFAOYSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-cyclopropyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone with MolForge

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Related Compounds

2,2,2-trifluoro-1-(8-methoxy-4-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 91424432
2,2,2-trifluoro-1-(6-methoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 53493174
methyl (4aS,10aR)-8-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate
CID 25178335
2,2,2-trifluoro-1-[4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 110289251
2,2,2-trifluoro-1-(6-methoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 18172472
2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 170005081
1-(5-ethyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 22292778
2,2,2-trifluoro-1-(8-methoxy-1,2-dihydro-3-benzazepin-3-yl)ethanone
CID 46831330
1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 110314223
2,2,2-trifluoro-1-(8-methoxy-5-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 22292840
6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl fluoride
CID 172635030
methyl (2R)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22882753

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopropyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4-cyclopropyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (CID 87378536) is 1-(4-cyclopropyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4-cyclopropyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4-cyclopropyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is COc1ccc2c(c1)CCN(C(=O)C(F)(F)F)C(C1CC1)C2.
What is the InChIKey of 1-(4-cyclopropyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is UIJRVFJPQHBJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO2/c1-22-13-5-4-11-9-14(10-2-3-10)20(7-6-12(11)8-13)15(21)16(17,18)19/h4-5,8,10,14H,2-3,6-7,9H2,1H3.
What are the key properties of 1-(4-cyclopropyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
1-(4-cyclopropyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 313.32 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopropyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 87378536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).