1-[7-ethyl-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

C22H24F4N2O — CID 87118991

IUPAC1-[7-ethyl-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESCCc1ccc2c(c1N[C@@H](C)c1ccc(F)cc1)CCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C22H24F4N2O/c1-3-15-4-5-17-10-12-28(21(29)22(24,25)26)13-11-19(17)20(15)27-14(2)16-6-8-18(23)9-7-16/h4-9,14,27H,3,10-13H2,1-2H3/t14-/m0/s1
InChIKeyGEYOETGOHBFKNG-AWEZNQCLSA-N
MW408.44 g/mol
LogP5.05
Rot. Bonds4

About 1-[7-ethyl-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

1-[7-ethyl-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 87118991) has the molecular formula C22H24F4N2O and a molecular weight of 408.44 g/mol. Its IUPAC name is 1-[7-ethyl-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[7-ethyl-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
PubChem CID87118991
Molecular FormulaC22H24F4N2O
Molecular Weight408.44 g/mol
Exact Mass408.18
IUPAC Name1-[7-ethyl-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESCCc1ccc2c(c1N[C@@H](C)c1ccc(F)cc1)CCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C22H24F4N2O/c1-3-15-4-5-17-10-12-28(21(29)22(24,25)26)13-11-19(17)20(15)27-14(2)16-6-8-18(23)9-7-16/h4-9,14,27H,3,10-13H2,1-2H3/t14-/m0/s1
InChIKeyGEYOETGOHBFKNG-AWEZNQCLSA-N
XLogP5.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.44
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[7-ethyl-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[7-ethyl-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (CID 87118991) is 1-[7-ethyl-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[7-ethyl-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[7-ethyl-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is CCc1ccc2c(c1N[C@@H](C)c1ccc(F)cc1)CCN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 1-[7-ethyl-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is GEYOETGOHBFKNG-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24F4N2O/c1-3-15-4-5-17-10-12-28(21(29)22(24,25)26)13-11-19(17)20(15)27-14(2)16-6-8-18(23)9-7-16/h4-9,14,27H,3,10-13H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[7-ethyl-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
1-[7-ethyl-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 408.44 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-ethyl-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87118991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).