(3Z)-N',N'-diacetyl-3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide

C22H23N3O4 — CID 138455390

IUPAC(3Z)-N',N'-diacetyl-3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide
SMILESCC(=O)N(NC(=O)C(=O)/C=C1\NC(C)(C)Cc2c1ccc1ccccc21)C(C)=O
InChIInChI=1S/C22H23N3O4/c1-13(26)25(14(2)27)24-21(29)20(28)11-19-17-10-9-15-7-5-6-8-16(15)18(17)12-22(3,4)23-19/h5-11,23H,12H2,1-4H3,(H,24,29)/b19-11-
InChIKeyZAFHYYFHWUFTOY-ODLFYWEKSA-N
MW393.44 g/mol
LogP2.10
Rot. Bonds2

About (3Z)-N',N'-diacetyl-3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide

(3Z)-N',N'-diacetyl-3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide (PubChem CID 138455390) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (3Z)-N',N'-diacetyl-3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide.

Molecular Properties

Compound Name(3Z)-N',N'-diacetyl-3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide
PubChem CID138455390
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(3Z)-N',N'-diacetyl-3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide
SMILESCC(=O)N(NC(=O)C(=O)/C=C1\NC(C)(C)Cc2c1ccc1ccccc21)C(C)=O
InChIInChI=1S/C22H23N3O4/c1-13(26)25(14(2)27)24-21(29)20(28)11-19-17-10-9-15-7-5-6-8-16(15)18(17)12-22(3,4)23-19/h5-11,23H,12H2,1-4H3,(H,24,29)/b19-11-
InChIKeyZAFHYYFHWUFTOY-ODLFYWEKSA-N
XLogP2.10
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-N',N'-diacetyl-3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide?
The IUPAC name of (3Z)-N',N'-diacetyl-3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide (CID 138455390) is (3Z)-N',N'-diacetyl-3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide.
What is the SMILES notation for (3Z)-N',N'-diacetyl-3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide?
The canonical SMILES for (3Z)-N',N'-diacetyl-3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide is CC(=O)N(NC(=O)C(=O)/C=C1\NC(C)(C)Cc2c1ccc1ccccc21)C(C)=O.
What is the InChIKey of (3Z)-N',N'-diacetyl-3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide?
The InChIKey is ZAFHYYFHWUFTOY-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-13(26)25(14(2)27)24-21(29)20(28)11-19-17-10-9-15-7-5-6-8-16(15)18(17)12-22(3,4)23-19/h5-11,23H,12H2,1-4H3,(H,24,29)/b19-11-.
What are the key properties of (3Z)-N',N'-diacetyl-3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide?
(3Z)-N',N'-diacetyl-3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide has a molecular weight of 393.44 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N',N'-diacetyl-3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide is sourced from PubChem (CID 138455390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).