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

C28H23ClF2N4O3 — CID 44520866

IUPAC(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(furan-2-ylmethyl)acetamide
SMILESCc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccco4)c4ccccc43)c(Cl)c2)n1
InChIInChI=1S/C28H23ClF2N4O3/c1-18-10-12-35(33-18)19-8-9-22(24(29)15-19)27(37)34-13-11-28(30,31)23(21-6-2-3-7-25(21)34)16-26(36)32-17-20-5-4-14-38-20/h2-10,12,14-16H,11,13,17H2,1H3,(H,32,36)/b23-16-
InChIKeySJKFIBOLSXOKSH-KQWNVCNZSA-N
MW536.97 g/mol
LogP5.81
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-(furan-2-ylmethyl)acetamide

(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(furan-2-ylmethyl)acetamide (PubChem CID 44520866) has the molecular formula C28H23ClF2N4O3 and a molecular weight of 536.97 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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)acetamide
PubChem CID44520866
Molecular FormulaC28H23ClF2N4O3
Molecular Weight536.97 g/mol
Exact Mass536.14
IUPAC Name(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(furan-2-ylmethyl)acetamide
SMILESCc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccco4)c4ccccc43)c(Cl)c2)n1
InChIInChI=1S/C28H23ClF2N4O3/c1-18-10-12-35(33-18)19-8-9-22(24(29)15-19)27(37)34-13-11-28(30,31)23(21-6-2-3-7-25(21)34)16-26(36)32-17-20-5-4-14-38-20/h2-10,12,14-16H,11,13,17H2,1H3,(H,32,36)/b23-16-
InChIKeySJKFIBOLSXOKSH-KQWNVCNZSA-N
XLogP5.81
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.97
LogP ≤ 55.81
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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)acetamide (CID 44520866) is (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(furan-2-ylmethyl)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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)acetamide is Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccco4)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-(furan-2-ylmethyl)acetamide?
The InChIKey is SJKFIBOLSXOKSH-KQWNVCNZSA-N. The full InChI is InChI=1S/C28H23ClF2N4O3/c1-18-10-12-35(33-18)19-8-9-22(24(29)15-19)27(37)34-13-11-28(30,31)23(21-6-2-3-7-25(21)34)16-26(36)32-17-20-5-4-14-38-20/h2-10,12,14-16H,11,13,17H2,1H3,(H,32,36)/b23-16-.
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-(furan-2-ylmethyl)acetamide?
(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 536.97 g/mol, XLogP of 5.81, 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-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 44520866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).