(2Z)-2-[1-(2-chloro-4-indazol-2-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide

C32H24ClF2N5O2 — CID 44520878

IUPAC(2Z)-2-[1-(2-chloro-4-indazol-2-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(/C=C1/c2ccccc2N(C(=O)c2ccc(-n3cc4ccccc4n3)cc2Cl)CCC1(F)F)NCc1ccccn1
InChIInChI=1S/C32H24ClF2N5O2/c33-27-17-23(40-20-21-7-1-3-10-28(21)38-40)12-13-25(27)31(42)39-16-14-32(34,35)26(24-9-2-4-11-29(24)39)18-30(41)37-19-22-8-5-6-15-36-22/h1-13,15,17-18,20H,14,16,19H2,(H,37,41)/b26-18-
InChIKeyOZFBWFKLPJKMFX-ITYLOYPMSA-N
MW584.03 g/mol
LogP6.46
Rot. Bonds5

About (2Z)-2-[1-(2-chloro-4-indazol-2-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide

(2Z)-2-[1-(2-chloro-4-indazol-2-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 44520878) has the molecular formula C32H24ClF2N5O2 and a molecular weight of 584.03 g/mol. Its IUPAC name is (2Z)-2-[1-(2-chloro-4-indazol-2-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-[1-(2-chloro-4-indazol-2-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID44520878
Molecular FormulaC32H24ClF2N5O2
Molecular Weight584.03 g/mol
Exact Mass583.16
IUPAC Name(2Z)-2-[1-(2-chloro-4-indazol-2-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(/C=C1/c2ccccc2N(C(=O)c2ccc(-n3cc4ccccc4n3)cc2Cl)CCC1(F)F)NCc1ccccn1
InChIInChI=1S/C32H24ClF2N5O2/c33-27-17-23(40-20-21-7-1-3-10-28(21)38-40)12-13-25(27)31(42)39-16-14-32(34,35)26(24-9-2-4-11-29(24)39)18-30(41)37-19-22-8-5-6-15-36-22/h1-13,15,17-18,20H,14,16,19H2,(H,37,41)/b26-18-
InChIKeyOZFBWFKLPJKMFX-ITYLOYPMSA-N
XLogP6.46
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.03
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[1-(2-chloro-4-indazol-2-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide 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 (2Z)-2-[1-(2-chloro-4-indazol-2-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of (2Z)-2-[1-(2-chloro-4-indazol-2-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide (CID 44520878) is (2Z)-2-[1-(2-chloro-4-indazol-2-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for (2Z)-2-[1-(2-chloro-4-indazol-2-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for (2Z)-2-[1-(2-chloro-4-indazol-2-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide is O=C(/C=C1/c2ccccc2N(C(=O)c2ccc(-n3cc4ccccc4n3)cc2Cl)CCC1(F)F)NCc1ccccn1.
What is the InChIKey of (2Z)-2-[1-(2-chloro-4-indazol-2-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is OZFBWFKLPJKMFX-ITYLOYPMSA-N. The full InChI is InChI=1S/C32H24ClF2N5O2/c33-27-17-23(40-20-21-7-1-3-10-28(21)38-40)12-13-25(27)31(42)39-16-14-32(34,35)26(24-9-2-4-11-29(24)39)18-30(41)37-19-22-8-5-6-15-36-22/h1-13,15,17-18,20H,14,16,19H2,(H,37,41)/b26-18-.
What are the key properties of (2Z)-2-[1-(2-chloro-4-indazol-2-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?
(2Z)-2-[1-(2-chloro-4-indazol-2-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 584.03 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[1-(2-chloro-4-indazol-2-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 44520878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).