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

C30H26ClF2N5O3 — CID 44520856

About (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(6-methoxy-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-methoxy-2-pyridinyl)methyl]acetamide (PubChem CID 44520856) has the molecular formula C30H26ClF2N5O3 and a molecular weight of 578.02 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-methoxy-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-methoxy-2-pyridinyl)methyl]acetamide
• PubChem CID: 44520856
• Molecular Formula: C30H26ClF2N5O3
• Molecular Weight: 578.02 g/mol
• Exact Mass: 577.17
• 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-methoxy-2-pyridinyl)methyl]acetamide
• SMILES: COc1cccc(CNC(=O)/C=C2/c3ccccc3N(C(=O)c3ccc(-n4ccc(C)n4)cc3Cl)CCC2(F)F)n1
• InChI: InChI=1S/C30H26ClF2N5O3/c1-19-12-14-38(36-19)21-10-11-23(25(31)16-21)29(40)37-15-13-30(32,33)24(22-7-3-4-8-26(22)37)17-27(39)34-18-20-6-5-9-28(35-20)41-2/h3-12,14,16-17H,13,15,18H2,1-2H3,(H,34,39)/b24-17-
• InChIKey: VFGUUFALPPOHKD-ULJHMMPZSA-N
• XLogP: 5.62
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.02
LogP ≤ 5	5.62
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-methoxy-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-methoxy-2-pyridinyl)methyl]acetamide (CID 44520856) is (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(6-methoxy-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-methoxy-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-methoxy-2-pyridinyl)methyl]acetamide is COc1cccc(CNC(=O)/C=C2/c3ccccc3N(C(=O)c3ccc(-n4ccc(C)n4)cc3Cl)CCC2(F)F)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-methoxy-2-pyridinyl)methyl]acetamide?

The InChIKey is VFGUUFALPPOHKD-ULJHMMPZSA-N. The full InChI is InChI=1S/C30H26ClF2N5O3/c1-19-12-14-38(36-19)21-10-11-23(25(31)16-21)29(40)37-15-13-30(32,33)24(22-7-3-4-8-26(22)37)17-27(39)34-18-20-6-5-9-28(35-20)41-2/h3-12,14,16-17H,13,15,18H2,1-2H3,(H,34,39)/b24-17-.

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-methoxy-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-methoxy-2-pyridinyl)methyl]acetamide has a molecular weight of 578.02 g/mol, XLogP of 5.62, 6 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-methoxy-2-pyridinyl)methyl]acetamide is sourced from PubChem (CID 44520856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).