1-[7-chloro-6-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

C25H29ClF3N3O — CID 86624169

IUPAC1-[7-chloro-6-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ccc(Cl)c(NCc3ccc(CN4CCCCC4)cc3)c2CC1)C(F)(F)F
InChIInChI=1S/C25H29ClF3N3O/c26-22-9-8-20-10-14-32(24(33)25(27,28)29)15-11-21(20)23(22)30-16-18-4-6-19(7-5-18)17-31-12-2-1-3-13-31/h4-9,30H,1-3,10-17H2
InChIKeyDOJXTOCHNZMKPS-UHFFFAOYSA-N
MW479.97 g/mol
LogP5.43
Rot. Bonds5

About 1-[7-chloro-6-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

1-[7-chloro-6-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 86624169) has the molecular formula C25H29ClF3N3O and a molecular weight of 479.97 g/mol. Its IUPAC name is 1-[7-chloro-6-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[7-chloro-6-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
PubChem CID86624169
Molecular FormulaC25H29ClF3N3O
Molecular Weight479.97 g/mol
Exact Mass479.20
IUPAC Name1-[7-chloro-6-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ccc(Cl)c(NCc3ccc(CN4CCCCC4)cc3)c2CC1)C(F)(F)F
InChIInChI=1S/C25H29ClF3N3O/c26-22-9-8-20-10-14-32(24(33)25(27,28)29)15-11-21(20)23(22)30-16-18-4-6-19(7-5-18)17-31-12-2-1-3-13-31/h4-9,30H,1-3,10-17H2
InChIKeyDOJXTOCHNZMKPS-UHFFFAOYSA-N
XLogP5.43
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.97
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[7-chloro-6-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

1-[6-[(4-tert-butylphenyl)methylamino]-7-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 86629604
1-[7-chloro-6-[[4-(C,N-dimethylcarbonimidoyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 143422658
1-[7-chloro-6-[[4-[hydroxy(phenyl)methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 143097741
1-[7-chloro-6-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 86624171
S-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl] N,N-dimethylcarbamothioate
CID 58495608
N-[2-[4-[[[7-chloro-3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-6-yl]amino]methyl]phenyl]ethyl]-2,2-dimethylpropanamide
CID 86624177
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 58495555
butanedioic acid;7-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 67463495
1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 161249752
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19295103
7-chloro-N-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 58495632
1-[7-chloro-9-fluoro-6-[(3-fluorophenyl)methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
CID 86629644

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-6-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[7-chloro-6-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (CID 86624169) is 1-[7-chloro-6-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[7-chloro-6-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[7-chloro-6-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is O=C(N1CCc2ccc(Cl)c(NCc3ccc(CN4CCCCC4)cc3)c2CC1)C(F)(F)F.
What is the InChIKey of 1-[7-chloro-6-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is DOJXTOCHNZMKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N3O/c26-22-9-8-20-10-14-32(24(33)25(27,28)29)15-11-21(20)23(22)30-16-18-4-6-19(7-5-18)17-31-12-2-1-3-13-31/h4-9,30H,1-3,10-17H2.
What are the key properties of 1-[7-chloro-6-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
1-[7-chloro-6-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 479.97 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-6-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 86624169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).