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

C31H29ClF2N6O2 — CID 44520858

About (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[[6-(dimethylamino)-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-(dimethylamino)-2-pyridinyl]methyl]acetamide (PubChem CID 44520858) has the molecular formula C31H29ClF2N6O2 and a molecular weight of 591.06 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-(dimethylamino)-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-(dimethylamino)-2-pyridinyl]methyl]acetamide
• PubChem CID: 44520858
• Molecular Formula: C31H29ClF2N6O2
• Molecular Weight: 591.06 g/mol
• Exact Mass: 590.20
• 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-(dimethylamino)-2-pyridinyl]methyl]acetamide
• SMILES: Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cccc(N(C)C)n4)c4ccccc43)c(Cl)c2)n1
• InChI: InChI=1S/C31H29ClF2N6O2/c1-20-13-15-40(37-20)22-11-12-24(26(32)17-22)30(42)39-16-14-31(33,34)25(23-8-4-5-9-27(23)39)18-29(41)35-19-21-7-6-10-28(36-21)38(2)3/h4-13,15,17-18H,14,16,19H2,1-3H3,(H,35,41)/b25-18-
• InChIKey: OHQLZPXJQBKSLE-BWAHOGKJSA-N
• XLogP: 5.68
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.06
LogP ≤ 5	5.68
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-(dimethylamino)-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-(dimethylamino)-2-pyridinyl]methyl]acetamide (CID 44520858) is (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[[6-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-2-pyridinyl]methyl]acetamide is Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cccc(N(C)C)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-(dimethylamino)-2-pyridinyl]methyl]acetamide?

The InChIKey is OHQLZPXJQBKSLE-BWAHOGKJSA-N. The full InChI is InChI=1S/C31H29ClF2N6O2/c1-20-13-15-40(37-20)22-11-12-24(26(32)17-22)30(42)39-16-14-31(33,34)25(23-8-4-5-9-27(23)39)18-29(41)35-19-21-7-6-10-28(36-21)38(2)3/h4-13,15,17-18H,14,16,19H2,1-3H3,(H,35,41)/b25-18-.

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-(dimethylamino)-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-(dimethylamino)-2-pyridinyl]methyl]acetamide has a molecular weight of 591.06 g/mol, XLogP of 5.68, 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-(dimethylamino)-2-pyridinyl]methyl]acetamide is sourced from PubChem (CID 44520858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).