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

C28H23ClF2N6O2 — CID 44520860

IUPAC(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyrazin-2-ylmethyl)acetamide
SMILESCc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cnccn4)c4ccccc43)c(Cl)c2)n1
InChIInChI=1S/C28H23ClF2N6O2/c1-18-8-12-37(35-18)20-6-7-22(24(29)14-20)27(39)36-13-9-28(30,31)23(21-4-2-3-5-25(21)36)15-26(38)34-17-19-16-32-10-11-33-19/h2-8,10-12,14-16H,9,13,17H2,1H3,(H,34,38)/b23-15-
InChIKeyWFRIXBWHSNWUBY-HAHDFKILSA-N
MW548.98 g/mol
LogP5.01
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-(pyrazin-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-(pyrazin-2-ylmethyl)acetamide (PubChem CID 44520860) has the molecular formula C28H23ClF2N6O2 and a molecular weight of 548.98 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-(pyrazin-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-(pyrazin-2-ylmethyl)acetamide
PubChem CID44520860
Molecular FormulaC28H23ClF2N6O2
Molecular Weight548.98 g/mol
Exact Mass548.15
IUPAC Name(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyrazin-2-ylmethyl)acetamide
SMILESCc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cnccn4)c4ccccc43)c(Cl)c2)n1
InChIInChI=1S/C28H23ClF2N6O2/c1-18-8-12-37(35-18)20-6-7-22(24(29)14-20)27(39)36-13-9-28(30,31)23(21-4-2-3-5-25(21)36)15-26(38)34-17-19-16-32-10-11-33-19/h2-8,10-12,14-16H,9,13,17H2,1H3,(H,34,38)/b23-15-
InChIKeyWFRIXBWHSNWUBY-HAHDFKILSA-N
XLogP5.01
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.98
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(pyrazin-2-ylmethyl)acetamide with MolForge

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Related Compounds

Lixivaptan
CID 172997
Way-151932
CID 5311500
5H-1-benzazepin-5-ylidene acetamide, 1a
CID 9959174
5H-1-benzazepin-5-ylidene acetamide, 1q
CID 42629368
5H-1-benzazepin-5-ylidene acetamide, 1e
CID 44520855
5H-1-benzazepin-5-ylidene acetamide, 1v
CID 44520870
5H-1-benzazepin-5-ylidene acetamide, 10l
CID 44520882
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
CID 118286035
CID 118286035
N-[(3S,4R)-1-(8-chloroquinoxaline-6-carbonyl)-3-phenylpiperidin-4-yl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 134278371
5H-1-benzazepin-5-ylidene acetamide, 1b
CID 10119966

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-(pyrazin-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-(pyrazin-2-ylmethyl)acetamide (CID 44520860) is (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyrazin-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-(pyrazin-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-(pyrazin-2-ylmethyl)acetamide is Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cnccn4)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-(pyrazin-2-ylmethyl)acetamide?
The InChIKey is WFRIXBWHSNWUBY-HAHDFKILSA-N. The full InChI is InChI=1S/C28H23ClF2N6O2/c1-18-8-12-37(35-18)20-6-7-22(24(29)14-20)27(39)36-13-9-28(30,31)23(21-4-2-3-5-25(21)36)15-26(38)34-17-19-16-32-10-11-33-19/h2-8,10-12,14-16H,9,13,17H2,1H3,(H,34,38)/b23-15-.
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-(pyrazin-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-(pyrazin-2-ylmethyl)acetamide has a molecular weight of 548.98 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(pyrazin-2-ylmethyl)acetamide is sourced from PubChem (CID 44520860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).