(3Z)-4-benzoyl-3-[(4-chlorophenyl)methylidene]-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinolin-2-one

C26H21ClN2O2 — CID 132513003

IUPAC(3Z)-4-benzoyl-3-[(4-chlorophenyl)methylidene]-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinolin-2-one
SMILESO=C1CC2c3ccccc3CCN2N(C(=O)c2ccccc2)/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C26H21ClN2O2/c27-21-12-10-18(11-13-21)16-24-25(30)17-23-22-9-5-4-6-19(22)14-15-28(23)29(24)26(31)20-7-2-1-3-8-20/h1-13,16,23H,14-15,17H2/b24-16-
InChIKeyQPUMQDFLXNCAKV-JLPGSUDCSA-N
MW428.92 g/mol
LogP5.31
Rot. Bonds2

About (3Z)-4-benzoyl-3-[(4-chlorophenyl)methylidene]-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinolin-2-one

(3Z)-4-benzoyl-3-[(4-chlorophenyl)methylidene]-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinolin-2-one (PubChem CID 132513003) has the molecular formula C26H21ClN2O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is (3Z)-4-benzoyl-3-[(4-chlorophenyl)methylidene]-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinolin-2-one.

Molecular Properties

Compound Name(3Z)-4-benzoyl-3-[(4-chlorophenyl)methylidene]-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinolin-2-one
PubChem CID132513003
Molecular FormulaC26H21ClN2O2
Molecular Weight428.92 g/mol
Exact Mass428.13
IUPAC Name(3Z)-4-benzoyl-3-[(4-chlorophenyl)methylidene]-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinolin-2-one
SMILESO=C1CC2c3ccccc3CCN2N(C(=O)c2ccccc2)/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C26H21ClN2O2/c27-21-12-10-18(11-13-21)16-24-25(30)17-23-22-9-5-4-6-19(22)14-15-28(23)29(24)26(31)20-7-2-1-3-8-20/h1-13,16,23H,14-15,17H2/b24-16-
InChIKeyQPUMQDFLXNCAKV-JLPGSUDCSA-N
XLogP5.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-1-benzoyl-2-benzylidene-6,10b-dihydro-5H-imidazo[2,1-a]isoquinolin-3-one
CID 102150377
[(9S,14aS)-9-(4-chlorophenyl)-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzoxadiazepin-8-yl]-phenylmethanone
CID 139193177
(1S,10bR)-3-benzoyl-1-(4-methylphenyl)-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-one
CID 132933854
ethyl (2E)-2-(3-benzoyl-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-ylidene)-3-(4-methylphenyl)propanoate
CID 57384186
(4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095397
1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 21266277
(3E,11bR)-3-(dimethylaminomethylidene)-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
CID 1478903
N-[[(1R)-2-benzoyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 1357331
[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92762278
[11-chloro-14-(4-methylphenyl)sulfonyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepin-8-yl]-phenylmethanone
CID 132582644
4-chloro-N-[2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazin-1-yl]ethyl]benzamide
CID 10046389
3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71955988

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-benzoyl-3-[(4-chlorophenyl)methylidene]-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinolin-2-one?
The IUPAC name of (3Z)-4-benzoyl-3-[(4-chlorophenyl)methylidene]-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinolin-2-one (CID 132513003) is (3Z)-4-benzoyl-3-[(4-chlorophenyl)methylidene]-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinolin-2-one.
What is the SMILES notation for (3Z)-4-benzoyl-3-[(4-chlorophenyl)methylidene]-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinolin-2-one?
The canonical SMILES for (3Z)-4-benzoyl-3-[(4-chlorophenyl)methylidene]-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinolin-2-one is O=C1CC2c3ccccc3CCN2N(C(=O)c2ccccc2)/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of (3Z)-4-benzoyl-3-[(4-chlorophenyl)methylidene]-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinolin-2-one?
The InChIKey is QPUMQDFLXNCAKV-JLPGSUDCSA-N. The full InChI is InChI=1S/C26H21ClN2O2/c27-21-12-10-18(11-13-21)16-24-25(30)17-23-22-9-5-4-6-19(22)14-15-28(23)29(24)26(31)20-7-2-1-3-8-20/h1-13,16,23H,14-15,17H2/b24-16-.
What are the key properties of (3Z)-4-benzoyl-3-[(4-chlorophenyl)methylidene]-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinolin-2-one?
(3Z)-4-benzoyl-3-[(4-chlorophenyl)methylidene]-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinolin-2-one has a molecular weight of 428.92 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-benzoyl-3-[(4-chlorophenyl)methylidene]-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinolin-2-one is sourced from PubChem (CID 132513003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).