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

C30H26ClF2N5O2 — CID 44520873

IUPAC(2Z)-2-[1-[2-chloro-4-(3-ethylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
SMILESCCc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)n1
InChIInChI=1S/C30H26ClF2N5O2/c1-2-20-12-15-38(36-20)22-10-11-24(26(31)17-22)29(40)37-16-13-30(32,33)25(23-8-3-4-9-27(23)37)18-28(39)35-19-21-7-5-6-14-34-21/h3-12,14-15,17-18H,2,13,16,19H2,1H3,(H,35,39)/b25-18-
InChIKeyKYSQENAKPIHTQX-BWAHOGKJSA-N
MW562.02 g/mol
LogP5.87
Rot. Bonds6

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

(2Z)-2-[1-[2-chloro-4-(3-ethylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 44520873) 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-ethylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-[1-[2-chloro-4-(3-ethylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID44520873
Molecular FormulaC30H26ClF2N5O2
Molecular Weight562.02 g/mol
Exact Mass561.17
IUPAC Name(2Z)-2-[1-[2-chloro-4-(3-ethylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
SMILESCCc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)n1
InChIInChI=1S/C30H26ClF2N5O2/c1-2-20-12-15-38(36-20)22-10-11-24(26(31)17-22)29(40)37-16-13-30(32,33)25(23-8-3-4-9-27(23)37)18-28(39)35-19-21-7-5-6-14-34-21/h3-12,14-15,17-18H,2,13,16,19H2,1H3,(H,35,39)/b25-18-
InChIKeyKYSQENAKPIHTQX-BWAHOGKJSA-N
XLogP5.87
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.02
LogP ≤ 55.87
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-ethylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-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-ethylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of (2Z)-2-[1-[2-chloro-4-(3-ethylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide (CID 44520873) is (2Z)-2-[1-[2-chloro-4-(3-ethylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for (2Z)-2-[1-[2-chloro-4-(3-ethylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for (2Z)-2-[1-[2-chloro-4-(3-ethylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide is CCc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)n1.
What is the InChIKey of (2Z)-2-[1-[2-chloro-4-(3-ethylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is KYSQENAKPIHTQX-BWAHOGKJSA-N. The full InChI is InChI=1S/C30H26ClF2N5O2/c1-2-20-12-15-38(36-20)22-10-11-24(26(31)17-22)29(40)37-16-13-30(32,33)25(23-8-3-4-9-27(23)37)18-28(39)35-19-21-7-5-6-14-34-21/h3-12,14-15,17-18H,2,13,16,19H2,1H3,(H,35,39)/b25-18-.
What are the key properties of (2Z)-2-[1-[2-chloro-4-(3-ethylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?
(2Z)-2-[1-[2-chloro-4-(3-ethylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 562.02 g/mol, XLogP of 5.87, 6 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-ethylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 44520873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).