(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(6-cyano-2-pyridinyl)methyl]acetamide

C30H23ClF2N6O2 — CID 44520859

About (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(6-cyano-2-pyridinyl)methyl]acetamide

(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(6-cyano-2-pyridinyl)methyl]acetamide (PubChem CID 44520859) has the molecular formula C30H23ClF2N6O2 and a molecular weight of 573.00 g/mol. Its IUPAC name is (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(6-cyano-2-pyridinyl)methyl]acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(6-cyano-2-pyridinyl)methyl]acetamide
• PubChem CID: 44520859
• Molecular Formula: C30H23ClF2N6O2
• Molecular Weight: 573.00 g/mol
• Exact Mass: 572.15
• IUPAC Name: (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(6-cyano-2-pyridinyl)methyl]acetamide
• SMILES: Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cccc(C#N)n4)c4ccccc43)c(Cl)c2)n1
• InChI: InChI=1S/C30H23ClF2N6O2/c1-19-11-13-39(37-19)22-9-10-24(26(31)15-22)29(41)38-14-12-30(32,33)25(23-7-2-3-8-27(23)38)16-28(40)35-18-21-6-4-5-20(17-34)36-21/h2-11,13,15-16H,12,14,18H2,1H3,(H,35,40)/b25-16-
• InChIKey: IKROSHQRMVKMPT-XYGWBWBKSA-N
• XLogP: 5.49
• TPSA: 103.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.00
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(6-cyano-2-pyridinyl)methyl]acetamide?

The IUPAC name of (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(6-cyano-2-pyridinyl)methyl]acetamide (CID 44520859) is (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(6-cyano-2-pyridinyl)methyl]acetamide.

What is the SMILES notation for (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(6-cyano-2-pyridinyl)methyl]acetamide?

The canonical SMILES for (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(6-cyano-2-pyridinyl)methyl]acetamide is Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cccc(C#N)n4)c4ccccc43)c(Cl)c2)n1.

What is the InChIKey of (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(6-cyano-2-pyridinyl)methyl]acetamide?

The InChIKey is IKROSHQRMVKMPT-XYGWBWBKSA-N. The full InChI is InChI=1S/C30H23ClF2N6O2/c1-19-11-13-39(37-19)22-9-10-24(26(31)15-22)29(41)38-14-12-30(32,33)25(23-7-2-3-8-27(23)38)16-28(40)35-18-21-6-4-5-20(17-34)36-21/h2-11,13,15-16H,12,14,18H2,1H3,(H,35,40)/b25-16-.

What are the key properties of (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(6-cyano-2-pyridinyl)methyl]acetamide?

(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(6-cyano-2-pyridinyl)methyl]acetamide has a molecular weight of 573.00 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(6-cyano-2-pyridinyl)methyl]acetamide is sourced from PubChem (CID 44520859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).