2,2,2-trifluoro-1-[7-methoxy-8-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

C21H22F3NO3 — CID 59027949

IUPAC2,2,2-trifluoro-1-[7-methoxy-8-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESCOc1ccc(Cc2cc3c(cc2OC)CCN(C(=O)C(F)(F)F)CC3)cc1
InChIInChI=1S/C21H22F3NO3/c1-27-18-5-3-14(4-6-18)11-17-12-15-7-9-25(20(26)21(22,23)24)10-8-16(15)13-19(17)28-2/h3-6,12-13H,7-11H2,1-2H3
InChIKeyLQIPJAHWQCTOQA-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.78
Rot. Bonds4

About 2,2,2-trifluoro-1-[7-methoxy-8-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

2,2,2-trifluoro-1-[7-methoxy-8-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (PubChem CID 59027949) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[7-methoxy-8-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[7-methoxy-8-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
PubChem CID59027949
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name2,2,2-trifluoro-1-[7-methoxy-8-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESCOc1ccc(Cc2cc3c(cc2OC)CCN(C(=O)C(F)(F)F)CC3)cc1
InChIInChI=1S/C21H22F3NO3/c1-27-18-5-3-14(4-6-18)11-17-12-15-7-9-25(20(26)21(22,23)24)10-8-16(15)13-19(17)28-2/h3-6,12-13H,7-11H2,1-2H3
InChIKeyLQIPJAHWQCTOQA-UHFFFAOYSA-N
XLogP3.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[7-methoxy-8-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[7-methoxy-8-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (CID 59027949) is 2,2,2-trifluoro-1-[7-methoxy-8-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[7-methoxy-8-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[7-methoxy-8-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is COc1ccc(Cc2cc3c(cc2OC)CCN(C(=O)C(F)(F)F)CC3)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[7-methoxy-8-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The InChIKey is LQIPJAHWQCTOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-27-18-5-3-14(4-6-18)11-17-12-15-7-9-25(20(26)21(22,23)24)10-8-16(15)13-19(17)28-2/h3-6,12-13H,7-11H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[7-methoxy-8-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
2,2,2-trifluoro-1-[7-methoxy-8-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone has a molecular weight of 393.41 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[7-methoxy-8-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is sourced from PubChem (CID 59027949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).