(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione

C22H23N3O4 — CID 108634941

IUPAC(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)N(C)CCO3)C1c1ccncc1
InChIInChI=1S/C22H23N3O4/c1-3-10-25-19(14-6-8-23-9-7-14)18(21(27)22(25)28)20(26)15-4-5-17-16(13-15)24(2)11-12-29-17/h4-9,13,19,26H,3,10-12H2,1-2H3/b20-18-
InChIKeyRMHQWYHIHOFQQB-ZZEZOPTASA-N
MW393.44 g/mol
LogP2.74
Rot. Bonds4

About (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108634941) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108634941
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)N(C)CCO3)C1c1ccncc1
InChIInChI=1S/C22H23N3O4/c1-3-10-25-19(14-6-8-23-9-7-14)18(21(27)22(25)28)20(26)15-4-5-17-16(13-15)24(2)11-12-29-17/h4-9,13,19,26H,3,10-12H2,1-2H3/b20-18-
InChIKeyRMHQWYHIHOFQQB-ZZEZOPTASA-N
XLogP2.74
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632107
(4Z)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108665249
(4Z)-1-butyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640470
(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-4-yl-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108634351
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640715
(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108602350
(4Z)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108695392
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108615957
(4Z)-1-cyclohexyl-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634586
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633316
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108635438
4-[[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid
CID 108598541

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108634941) is (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)N(C)CCO3)C1c1ccncc1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is RMHQWYHIHOFQQB-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H23N3O4/c1-3-10-25-19(14-6-8-23-9-7-14)18(21(27)22(25)28)20(26)15-4-5-17-16(13-15)24(2)11-12-29-17/h4-9,13,19,26H,3,10-12H2,1-2H3/b20-18-.
What are the key properties of (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 393.44 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-propyl-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108634941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).