2-methyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one

C19H20N4O3 — CID 75768244

IUPAC2-methyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCC1(C(=O)N2CCN(c3ccccn3)CC2)Oc2ccccc2NC1=O
InChIInChI=1S/C19H20N4O3/c1-19(17(24)21-14-6-2-3-7-15(14)26-19)18(25)23-12-10-22(11-13-23)16-8-4-5-9-20-16/h2-9H,10-13H2,1H3,(H,21,24)
InChIKeyKCGQRAQKWCCMDP-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.52
Rot. Bonds2

About 2-methyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one

2-methyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 75768244) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-methyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID75768244
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name2-methyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESCC1(C(=O)N2CCN(c3ccccn3)CC2)Oc2ccccc2NC1=O
InChIInChI=1S/C19H20N4O3/c1-19(17(24)21-14-6-2-3-7-15(14)26-19)18(25)23-12-10-22(11-13-23)16-8-4-5-9-20-16/h2-9H,10-13H2,1H3,(H,21,24)
InChIKeyKCGQRAQKWCCMDP-UHFFFAOYSA-N
XLogP1.52
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 75768589
2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 75768195
(2R)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 95102393
(3,5-dimethyl-1-adamantyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 6467515
1-(4-acetylpiperazin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108508501
(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 10386024
N-benzyl-N-methyl-1-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108975525
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 122598259
3-methyl-4-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-oxaspiro[4.5]dec-3-en-2-one
CID 10760677
6-chloro-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 75796642
[4-(4-fluorophenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 91959193

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one (CID 75768244) is 2-methyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one is CC1(C(=O)N2CCN(c3ccccn3)CC2)Oc2ccccc2NC1=O.
What is the InChIKey of 2-methyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is KCGQRAQKWCCMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-19(17(24)21-14-6-2-3-7-15(14)26-19)18(25)23-12-10-22(11-13-23)16-8-4-5-9-20-16/h2-9H,10-13H2,1H3,(H,21,24).
What are the key properties of 2-methyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
2-methyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 352.39 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 75768244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).