6-(3-pyridin-4-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one

C18H18N4O3 — CID 154794228

IUPAC6-(3-pyridin-4-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCNC(c4ccncc4)C3)cc2N1
InChIInChI=1S/C18H18N4O3/c23-17-11-25-16-2-1-13(9-14(16)21-17)18(24)22-8-7-20-15(10-22)12-3-5-19-6-4-12/h1-6,9,15,20H,7-8,10-11H2,(H,21,23)
InChIKeyQMHZDFHYXUVWGS-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.20
Rot. Bonds2

About 6-(3-pyridin-4-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one

6-(3-pyridin-4-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 154794228) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 6-(3-pyridin-4-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-pyridin-4-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID154794228
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name6-(3-pyridin-4-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCNC(c4ccncc4)C3)cc2N1
InChIInChI=1S/C18H18N4O3/c23-17-11-25-16-2-1-13(9-14(16)21-17)18(24)22-8-7-20-15(10-22)12-3-5-19-6-4-12/h1-6,9,15,20H,7-8,10-11H2,(H,21,23)
InChIKeyQMHZDFHYXUVWGS-UHFFFAOYSA-N
XLogP1.20
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765
6-(4-oxopiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 96669404
6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 103726952
6-[4-[(R)-(3,4-dimethoxyphenyl)-pyridin-4-ylmethyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 151634796
methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808781
3-oxo-N-pyridin-4-yl-4H-1,4-benzoxazine-6-carboxamide
CID 53023811
(3R)-1-(3,4-dichlorobenzoyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-3-carboxamide
CID 52533295
6-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110806276
6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110801782
6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110805801
6-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 95330074
6-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl)-4H-1,4-benzoxazin-3-one
CID 163075041

Frequently Asked Questions

What is the IUPAC name of 6-(3-pyridin-4-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-pyridin-4-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one (CID 154794228) is 6-(3-pyridin-4-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-pyridin-4-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-pyridin-4-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)N3CCNC(c4ccncc4)C3)cc2N1.
What is the InChIKey of 6-(3-pyridin-4-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is QMHZDFHYXUVWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c23-17-11-25-16-2-1-13(9-14(16)21-17)18(24)22-8-7-20-15(10-22)12-3-5-19-6-4-12/h1-6,9,15,20H,7-8,10-11H2,(H,21,23).
What are the key properties of 6-(3-pyridin-4-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
6-(3-pyridin-4-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 338.37 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-pyridin-4-ylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 154794228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).