2-(4-cyclohexylpiperazine-1-carbonyl)-2,4-dimethylpyrido[3,2-b][1,4]oxazin-3-one

C20H28N4O3 — CID 53040336

IUPAC2-(4-cyclohexylpiperazine-1-carbonyl)-2,4-dimethylpyrido[3,2-b][1,4]oxazin-3-one
SMILESCN1C(=O)C(C)(C(=O)N2CCN(C3CCCCC3)CC2)Oc2cccnc21
InChIInChI=1S/C20H28N4O3/c1-20(18(25)22(2)17-16(27-20)9-6-10-21-17)19(26)24-13-11-23(12-14-24)15-7-4-3-5-8-15/h6,9-10,15H,3-5,7-8,11-14H2,1-2H3
InChIKeyAGYMTSAAOTWNLQ-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.67
Rot. Bonds2

About 2-(4-cyclohexylpiperazine-1-carbonyl)-2,4-dimethylpyrido[3,2-b][1,4]oxazin-3-one

2-(4-cyclohexylpiperazine-1-carbonyl)-2,4-dimethylpyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 53040336) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-(4-cyclohexylpiperazine-1-carbonyl)-2,4-dimethylpyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name2-(4-cyclohexylpiperazine-1-carbonyl)-2,4-dimethylpyrido[3,2-b][1,4]oxazin-3-one
PubChem CID53040336
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name2-(4-cyclohexylpiperazine-1-carbonyl)-2,4-dimethylpyrido[3,2-b][1,4]oxazin-3-one
SMILESCN1C(=O)C(C)(C(=O)N2CCN(C3CCCCC3)CC2)Oc2cccnc21
InChIInChI=1S/C20H28N4O3/c1-20(18(25)22(2)17-16(27-20)9-6-10-21-17)19(26)24-13-11-23(12-14-24)15-7-4-3-5-8-15/h6,9-10,15H,3-5,7-8,11-14H2,1-2H3
InChIKeyAGYMTSAAOTWNLQ-UHFFFAOYSA-N
XLogP1.67
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexylpiperazine-1-carbonyl)-2,4-dimethylpyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 2-(4-cyclohexylpiperazine-1-carbonyl)-2,4-dimethylpyrido[3,2-b][1,4]oxazin-3-one (CID 53040336) is 2-(4-cyclohexylpiperazine-1-carbonyl)-2,4-dimethylpyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 2-(4-cyclohexylpiperazine-1-carbonyl)-2,4-dimethylpyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 2-(4-cyclohexylpiperazine-1-carbonyl)-2,4-dimethylpyrido[3,2-b][1,4]oxazin-3-one is CN1C(=O)C(C)(C(=O)N2CCN(C3CCCCC3)CC2)Oc2cccnc21.
What is the InChIKey of 2-(4-cyclohexylpiperazine-1-carbonyl)-2,4-dimethylpyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is AGYMTSAAOTWNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-20(18(25)22(2)17-16(27-20)9-6-10-21-17)19(26)24-13-11-23(12-14-24)15-7-4-3-5-8-15/h6,9-10,15H,3-5,7-8,11-14H2,1-2H3.
What are the key properties of 2-(4-cyclohexylpiperazine-1-carbonyl)-2,4-dimethylpyrido[3,2-b][1,4]oxazin-3-one?
2-(4-cyclohexylpiperazine-1-carbonyl)-2,4-dimethylpyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 372.47 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylpiperazine-1-carbonyl)-2,4-dimethylpyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 53040336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).