2-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide

C25H22ClF2N5O3 — CID 44520871

About 2-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide

2-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide (PubChem CID 44520871) has the molecular formula C25H22ClF2N5O3 and a molecular weight of 513.93 g/mol. Its IUPAC name is 2-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide.

Molecular Properties

• Compound Name: 2-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide
• PubChem CID: 44520871
• Molecular Formula: C25H22ClF2N5O3
• Molecular Weight: 513.93 g/mol
• Exact Mass: 513.14
• IUPAC Name: 2-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide
• SMILES: Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCC(N)=O)c4ccccc43)c(Cl)c2)n1
• InChI: InChI=1S/C25H22ClF2N5O3/c1-15-8-10-33(31-15)16-6-7-18(20(26)12-16)24(36)32-11-9-25(27,28)19(13-23(35)30-14-22(29)34)17-4-2-3-5-21(17)32/h2-8,10,12-13H,9,11,14H2,1H3,(H2,29,34)(H,30,35)/b19-13-
• InChIKey: YFMAYAHNRGYBRU-UYRXBGFRSA-N
• XLogP: 3.50
• TPSA: 110.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.93
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide?

The IUPAC name of 2-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide (CID 44520871) is 2-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide.

What is the SMILES notation for 2-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide?

The canonical SMILES for 2-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide is Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCC(N)=O)c4ccccc43)c(Cl)c2)n1.

What is the InChIKey of 2-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide?

The InChIKey is YFMAYAHNRGYBRU-UYRXBGFRSA-N. The full InChI is InChI=1S/C25H22ClF2N5O3/c1-15-8-10-33(31-15)16-6-7-18(20(26)12-16)24(36)32-11-9-25(27,28)19(13-23(35)30-14-22(29)34)17-4-2-3-5-21(17)32/h2-8,10,12-13H,9,11,14H2,1H3,(H2,29,34)(H,30,35)/b19-13-.

What are the key properties of 2-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide?

2-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide has a molecular weight of 513.93 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide is sourced from PubChem (CID 44520871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).