6-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one

C20H22N4O3 — CID 39068797

IUPAC6-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one
SMILESCc1ccc2c(c1)N(CC(=O)N1CCN(c3ccccn3)CC1)CC(=O)O2
InChIInChI=1S/C20H22N4O3/c1-15-5-6-17-16(12-15)24(14-20(26)27-17)13-19(25)23-10-8-22(9-11-23)18-4-2-3-7-21-18/h2-7,12H,8-11,13-14H2,1H3
InChIKeyPAFQXODYWOYTQJ-UHFFFAOYSA-N
MW366.42 g/mol
LogP1.46
Rot. Bonds3

About 6-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one

6-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one (PubChem CID 39068797) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 6-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name6-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one
PubChem CID39068797
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name6-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one
SMILESCc1ccc2c(c1)N(CC(=O)N1CCN(c3ccccn3)CC1)CC(=O)O2
InChIInChI=1S/C20H22N4O3/c1-15-5-6-17-16(12-15)24(14-20(26)27-17)13-19(25)23-10-8-22(9-11-23)18-4-2-3-7-21-18/h2-7,12H,8-11,13-14H2,1H3
InChIKeyPAFQXODYWOYTQJ-UHFFFAOYSA-N
XLogP1.46
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one
CID 39068799
6-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one
CID 39068899
6-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-3H-1,4-benzoxazin-2-one
CID 39068926
1-[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylic acid
CID 39068831
6-methyl-2-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 75769113
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
N,N-dimethyl-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39068928
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
4-(4-methylphenyl)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazol-2-one
CID 17493626
2-(2-methoxy-4-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 18104765
N,4-dimethyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2953239
(2,5-dimethylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 925511

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one?
The IUPAC name of 6-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one (CID 39068797) is 6-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one.
What is the SMILES notation for 6-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one?
The canonical SMILES for 6-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one is Cc1ccc2c(c1)N(CC(=O)N1CCN(c3ccccn3)CC1)CC(=O)O2.
What is the InChIKey of 6-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one?
The InChIKey is PAFQXODYWOYTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-15-5-6-17-16(12-15)24(14-20(26)27-17)13-19(25)23-10-8-22(9-11-23)18-4-2-3-7-21-18/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 6-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one?
6-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one has a molecular weight of 366.42 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-1,4-benzoxazin-2-one is sourced from PubChem (CID 39068797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).