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

C30H30ClF2N5O2 — CID 44520885

IUPAC(2Z)-2-[1-[2-chloro-4-(4-methylpiperazin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
SMILESCN1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)CC1
InChIInChI=1S/C30H30ClF2N5O2/c1-36-14-16-37(17-15-36)22-9-10-24(26(31)18-22)29(40)38-13-11-30(32,33)25(23-7-2-3-8-27(23)38)19-28(39)35-20-21-6-4-5-12-34-21/h2-10,12,18-19H,11,13-17,20H2,1H3,(H,35,39)/b25-19-
InChIKeyGMOZDFDTQHRGRM-PLRJNAJWSA-N
MW566.05 g/mol
LogP4.87
Rot. Bonds5

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

(2Z)-2-[1-[2-chloro-4-(4-methylpiperazin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 44520885) has the molecular formula C30H30ClF2N5O2 and a molecular weight of 566.05 g/mol. Its IUPAC name is (2Z)-2-[1-[2-chloro-4-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID44520885
Molecular FormulaC30H30ClF2N5O2
Molecular Weight566.05 g/mol
Exact Mass565.21
IUPAC Name(2Z)-2-[1-[2-chloro-4-(4-methylpiperazin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
SMILESCN1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)CC1
InChIInChI=1S/C30H30ClF2N5O2/c1-36-14-16-37(17-15-36)22-9-10-24(26(31)18-22)29(40)38-13-11-30(32,33)25(23-7-2-3-8-27(23)38)19-28(39)35-20-21-6-4-5-12-34-21/h2-10,12,18-19H,11,13-17,20H2,1H3,(H,35,39)/b25-19-
InChIKeyGMOZDFDTQHRGRM-PLRJNAJWSA-N
XLogP4.87
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.05
LogP ≤ 54.87
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-(4-methylpiperazin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide with MolForge

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Related Compounds

Lixivaptan
CID 172997
Befiradol
CID 9865384
N-[4-[(5Z)-4,4-difluoro-5-[2-oxo-2-(pyridin-2-ylmethylamino)ethylidene]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
CID 44520886
5H-1-benzazepin-5-ylidene acetamide, 1a
CID 9959174
5H-1-benzazepin-5-ylidene acetamide, 1e
CID 44520855
5H-1-benzazepin-5-ylidene acetamide, 10l
CID 44520882
N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide
CID 10648029
N-[4-(5H-pyrrolo-[2,1-c][1,4]benzodiazepin-10(11H)-ylcarbonyl)-3-chlorophenyl]-2-methylbenzamide
CID 10742418
2-chloro-N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-4-fluorobenzamide
CID 10743786
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-N-methylpyridine-2-carboxamide
CID 122180064
5H-1-benzazepin-5-ylidene acetamide, 1b
CID 10119966
5H-1-benzazepin-5-ylidene acetamide, 1c
CID 44520853

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-[2-chloro-4-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide (CID 44520885) is (2Z)-2-[1-[2-chloro-4-(4-methylpiperazin-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-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide is CN1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)CC1.
What is the InChIKey of (2Z)-2-[1-[2-chloro-4-(4-methylpiperazin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is GMOZDFDTQHRGRM-PLRJNAJWSA-N. The full InChI is InChI=1S/C30H30ClF2N5O2/c1-36-14-16-37(17-15-36)22-9-10-24(26(31)18-22)29(40)38-13-11-30(32,33)25(23-7-2-3-8-27(23)38)19-28(39)35-20-21-6-4-5-12-34-21/h2-10,12,18-19H,11,13-17,20H2,1H3,(H,35,39)/b25-19-.
What are the key properties of (2Z)-2-[1-[2-chloro-4-(4-methylpiperazin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?
(2Z)-2-[1-[2-chloro-4-(4-methylpiperazin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 566.05 g/mol, XLogP of 4.87, 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-(4-methylpiperazin-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 44520885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).