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

C30H29ClF2N4O2 — CID 44520882

IUPAC(2Z)-2-[1-(2-chloro-4-piperidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(/C=C1/c2ccccc2N(C(=O)c2ccc(N3CCCCC3)cc2Cl)CCC1(F)F)NCc1ccccn1
InChIInChI=1S/C30H29ClF2N4O2/c31-26-18-22(36-15-6-1-7-16-36)11-12-24(26)29(39)37-17-13-30(32,33)25(23-9-2-3-10-27(23)37)19-28(38)35-20-21-8-4-5-14-34-21/h2-5,8-12,14,18-19H,1,6-7,13,15-17,20H2,(H,35,38)/b25-19-
InChIKeyXADVQFSTTKQUDH-PLRJNAJWSA-N
MW551.04 g/mol
LogP6.11
Rot. Bonds5

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

(2Z)-2-[1-(2-chloro-4-piperidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 44520882) has the molecular formula C30H29ClF2N4O2 and a molecular weight of 551.04 g/mol. Its IUPAC name is (2Z)-2-[1-(2-chloro-4-piperidin-1-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-piperidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID44520882
Molecular FormulaC30H29ClF2N4O2
Molecular Weight551.04 g/mol
Exact Mass550.19
IUPAC Name(2Z)-2-[1-(2-chloro-4-piperidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(/C=C1/c2ccccc2N(C(=O)c2ccc(N3CCCCC3)cc2Cl)CCC1(F)F)NCc1ccccn1
InChIInChI=1S/C30H29ClF2N4O2/c31-26-18-22(36-15-6-1-7-16-36)11-12-24(26)29(39)37-17-13-30(32,33)25(23-9-2-3-10-27(23)37)19-28(38)35-20-21-8-4-5-14-34-21/h2-5,8-12,14,18-19H,1,6-7,13,15-17,20H2,(H,35,38)/b25-19-
InChIKeyXADVQFSTTKQUDH-PLRJNAJWSA-N
XLogP6.11
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.04
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2-[1-(2-chloro-4-piperidin-1-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-piperidin-1-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-piperidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide (CID 44520882) is (2Z)-2-[1-(2-chloro-4-piperidin-1-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-piperidin-1-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-piperidin-1-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(N3CCCCC3)cc2Cl)CCC1(F)F)NCc1ccccn1.
What is the InChIKey of (2Z)-2-[1-(2-chloro-4-piperidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is XADVQFSTTKQUDH-PLRJNAJWSA-N. The full InChI is InChI=1S/C30H29ClF2N4O2/c31-26-18-22(36-15-6-1-7-16-36)11-12-24(26)29(39)37-17-13-30(32,33)25(23-9-2-3-10-27(23)37)19-28(38)35-20-21-8-4-5-14-34-21/h2-5,8-12,14,18-19H,1,6-7,13,15-17,20H2,(H,35,38)/b25-19-.
What are the key properties of (2Z)-2-[1-(2-chloro-4-piperidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?
(2Z)-2-[1-(2-chloro-4-piperidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 551.04 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[1-(2-chloro-4-piperidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 44520882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).