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

C26H25ClF2N4O2 — CID 44520868

IUPAC(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-propylacetamide
SMILESCCCNC(=O)/C=C1/c2ccccc2N(C(=O)c2ccc(-n3ccc(C)n3)cc2Cl)CCC1(F)F
InChIInChI=1S/C26H25ClF2N4O2/c1-3-12-30-24(34)16-21-19-6-4-5-7-23(19)32(14-11-26(21,28)29)25(35)20-9-8-18(15-22(20)27)33-13-10-17(2)31-33/h4-10,13,15-16H,3,11-12,14H2,1-2H3,(H,30,34)/b21-16-
InChIKeyVTHPUFGBIATHEY-PGMHBOJBSA-N
MW498.96 g/mol
LogP5.43
Rot. Bonds5

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

(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-propylacetamide (PubChem CID 44520868) has the molecular formula C26H25ClF2N4O2 and a molecular weight of 498.96 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-propylacetamide.

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-propylacetamide
PubChem CID44520868
Molecular FormulaC26H25ClF2N4O2
Molecular Weight498.96 g/mol
Exact Mass498.16
IUPAC Name(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-propylacetamide
SMILESCCCNC(=O)/C=C1/c2ccccc2N(C(=O)c2ccc(-n3ccc(C)n3)cc2Cl)CCC1(F)F
InChIInChI=1S/C26H25ClF2N4O2/c1-3-12-30-24(34)16-21-19-6-4-5-7-23(19)32(14-11-26(21,28)29)25(35)20-9-8-18(15-22(20)27)33-13-10-17(2)31-33/h4-10,13,15-16H,3,11-12,14H2,1-2H3,(H,30,34)/b21-16-
InChIKeyVTHPUFGBIATHEY-PGMHBOJBSA-N
XLogP5.43
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.96
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-propylacetamide with MolForge

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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-propylacetamide?
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-propylacetamide (CID 44520868) is (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-propylacetamide.
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-propylacetamide?
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-propylacetamide is CCCNC(=O)/C=C1/c2ccccc2N(C(=O)c2ccc(-n3ccc(C)n3)cc2Cl)CCC1(F)F.
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-propylacetamide?
The InChIKey is VTHPUFGBIATHEY-PGMHBOJBSA-N. The full InChI is InChI=1S/C26H25ClF2N4O2/c1-3-12-30-24(34)16-21-19-6-4-5-7-23(19)32(14-11-26(21,28)29)25(35)20-9-8-18(15-22(20)27)33-13-10-17(2)31-33/h4-10,13,15-16H,3,11-12,14H2,1-2H3,(H,30,34)/b21-16-.
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-propylacetamide?
(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-propylacetamide has a molecular weight of 498.96 g/mol, XLogP of 5.43, 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-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-propylacetamide is sourced from PubChem (CID 44520868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).