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

C29H27ClF2N4O2 — CID 44520879

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

(2Z)-2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 44520879) has the molecular formula C29H27ClF2N4O2 and a molecular weight of 537.01 g/mol. Its IUPAC name is (2Z)-2-[1-(2-chloro-4-pyrrolidin-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-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 44520879
• Molecular Formula: C29H27ClF2N4O2
• Molecular Weight: 537.01 g/mol
• Exact Mass: 536.18
• IUPAC Name: (2Z)-2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
• SMILES: O=C(/C=C1/c2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2Cl)CCC1(F)F)NCc1ccccn1
• InChI: InChI=1S/C29H27ClF2N4O2/c30-25-17-21(35-14-5-6-15-35)10-11-23(25)28(38)36-16-12-29(31,32)24(22-8-1-2-9-26(22)36)18-27(37)34-19-20-7-3-4-13-33-20/h1-4,7-11,13,17-18H,5-6,12,14-16,19H2,(H,34,37)/b24-18-
• InChIKey: JWRLDYGEOOQZNG-MOHJPFBDSA-N
• XLogP: 5.72
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.01
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-(2-chloro-4-pyrrolidin-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-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide (CID 44520879) is (2Z)-2-[1-(2-chloro-4-pyrrolidin-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-pyrrolidin-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-pyrrolidin-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(N3CCCC3)cc2Cl)CCC1(F)F)NCc1ccccn1.

What is the InChIKey of (2Z)-2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is JWRLDYGEOOQZNG-MOHJPFBDSA-N. The full InChI is InChI=1S/C29H27ClF2N4O2/c30-25-17-21(35-14-5-6-15-35)10-11-23(25)28(38)36-16-12-29(31,32)24(22-8-1-2-9-26(22)36)18-27(37)34-19-20-7-3-4-13-33-20/h1-4,7-11,13,17-18H,5-6,12,14-16,19H2,(H,34,37)/b24-18-.

What are the key properties of (2Z)-2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?

(2Z)-2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 537.01 g/mol, XLogP of 5.72, 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-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 44520879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).