4-[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one

C21H24N4O3 — CID 134045157

IUPAC4-[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
SMILESO=C(CCN1C(=O)COc2ccccc21)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C21H24N4O3/c26-20(7-9-25-18-5-1-2-6-19(18)28-16-21(25)27)24-12-10-23(11-13-24)15-17-4-3-8-22-14-17/h1-6,8,14H,7,9-13,15-16H2
InChIKeyXHTHGHOXDFRVPQ-UHFFFAOYSA-N
MW380.45 g/mol
LogP1.54
Rot. Bonds5

About 4-[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one

4-[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one (PubChem CID 134045157) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 4-[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
PubChem CID134045157
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name4-[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
SMILESO=C(CCN1C(=O)COc2ccccc21)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C21H24N4O3/c26-20(7-9-25-18-5-1-2-6-19(18)28-16-21(25)27)24-12-10-23(11-13-24)15-17-4-3-8-22-14-17/h1-6,8,14H,7,9-13,15-16H2
InChIKeyXHTHGHOXDFRVPQ-UHFFFAOYSA-N
XLogP1.54
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 35951831
4-(3-oxo-3-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 5018828
4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 39163207
4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 86926548
4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 35367982
1-morpholin-4-yl-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 84592394
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55479458
1-[4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]butyl]pyrrolidin-2-one
CID 74236287
3-(4-chloropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 19572708
4-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 20968282
5-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 55691867
5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9041546

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one (CID 134045157) is 4-[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one is O=C(CCN1C(=O)COc2ccccc21)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 4-[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one?
The InChIKey is XHTHGHOXDFRVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c26-20(7-9-25-18-5-1-2-6-19(18)28-16-21(25)27)24-12-10-23(11-13-24)15-17-4-3-8-22-14-17/h1-6,8,14H,7,9-13,15-16H2.
What are the key properties of 4-[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one?
4-[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one has a molecular weight of 380.45 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 134045157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).