1-[7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

C22H21ClF4N2O — CID 59799070

IUPAC1-[7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ccc(Cl)c(N3CCCC3c3ccc(F)cc3)c2CC1)C(F)(F)F
InChIInChI=1S/C22H21ClF4N2O/c23-18-8-5-14-9-12-28(21(30)22(25,26)27)13-10-17(14)20(18)29-11-1-2-19(29)15-3-6-16(24)7-4-15/h3-8,19H,1-2,9-13H2
InChIKeyDTELUOZODXZEHQ-UHFFFAOYSA-N
MW440.87 g/mol
LogP5.31
Rot. Bonds2

About 1-[7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

1-[7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 59799070) has the molecular formula C22H21ClF4N2O and a molecular weight of 440.87 g/mol. Its IUPAC name is 1-[7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
PubChem CID59799070
Molecular FormulaC22H21ClF4N2O
Molecular Weight440.87 g/mol
Exact Mass440.13
IUPAC Name1-[7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ccc(Cl)c(N3CCCC3c3ccc(F)cc3)c2CC1)C(F)(F)F
InChIInChI=1S/C22H21ClF4N2O/c23-18-8-5-14-9-12-28(21(30)22(25,26)27)13-10-17(14)20(18)29-11-1-2-19(29)15-3-6-16(24)7-4-15/h3-8,19H,1-2,9-13H2
InChIKeyDTELUOZODXZEHQ-UHFFFAOYSA-N
XLogP5.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.87
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (CID 59799070) is 1-[7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is O=C(N1CCc2ccc(Cl)c(N3CCCC3c3ccc(F)cc3)c2CC1)C(F)(F)F.
What is the InChIKey of 1-[7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is DTELUOZODXZEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF4N2O/c23-18-8-5-14-9-12-28(21(30)22(25,26)27)13-10-17(14)20(18)29-11-1-2-19(29)15-3-6-16(24)7-4-15/h3-8,19H,1-2,9-13H2.
What are the key properties of 1-[7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
1-[7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 440.87 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 59799070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).