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

C30H26ClF2N5O2 — CID 44520855

IUPAC(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(6-methyl-2-pyridinyl)methyl]acetamide
SMILESCc1cccc(CNC(=O)/C=C2/c3ccccc3N(C(=O)c3ccc(-n4ccc(C)n4)cc3Cl)CCC2(F)F)n1
InChIInChI=1S/C30H26ClF2N5O2/c1-19-6-5-7-21(35-19)18-34-28(39)17-25-23-8-3-4-9-27(23)37(15-13-30(25,32)33)29(40)24-11-10-22(16-26(24)31)38-14-12-20(2)36-38/h3-12,14,16-17H,13,15,18H2,1-2H3,(H,34,39)/b25-17-
InChIKeyVTWDKRCVVJVOLW-UQQQWYQISA-N
MW562.02 g/mol
LogP5.92
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-[(6-methyl-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-methyl-2-pyridinyl)methyl]acetamide (PubChem CID 44520855) has the molecular formula C30H26ClF2N5O2 and a molecular weight of 562.02 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-methyl-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-methyl-2-pyridinyl)methyl]acetamide
PubChem CID44520855
Molecular FormulaC30H26ClF2N5O2
Molecular Weight562.02 g/mol
Exact Mass561.17
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-methyl-2-pyridinyl)methyl]acetamide
SMILESCc1cccc(CNC(=O)/C=C2/c3ccccc3N(C(=O)c3ccc(-n4ccc(C)n4)cc3Cl)CCC2(F)F)n1
InChIInChI=1S/C30H26ClF2N5O2/c1-19-6-5-7-21(35-19)18-34-28(39)17-25-23-8-3-4-9-27(23)37(15-13-30(25,32)33)29(40)24-11-10-22(16-26(24)31)38-14-12-20(2)36-38/h3-12,14,16-17H,13,15,18H2,1-2H3,(H,34,39)/b25-17-
InChIKeyVTWDKRCVVJVOLW-UQQQWYQISA-N
XLogP5.92
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.02
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(6-methyl-2-pyridinyl)methyl]acetamide 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-[(6-methyl-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-methyl-2-pyridinyl)methyl]acetamide (CID 44520855) is (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[(6-methyl-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-methyl-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-methyl-2-pyridinyl)methyl]acetamide is Cc1cccc(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-methyl-2-pyridinyl)methyl]acetamide?
The InChIKey is VTWDKRCVVJVOLW-UQQQWYQISA-N. The full InChI is InChI=1S/C30H26ClF2N5O2/c1-19-6-5-7-21(35-19)18-34-28(39)17-25-23-8-3-4-9-27(23)37(15-13-30(25,32)33)29(40)24-11-10-22(16-26(24)31)38-14-12-20(2)36-38/h3-12,14,16-17H,13,15,18H2,1-2H3,(H,34,39)/b25-17-.
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-methyl-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-methyl-2-pyridinyl)methyl]acetamide has a molecular weight of 562.02 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-methyl-2-pyridinyl)methyl]acetamide is sourced from PubChem (CID 44520855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).