6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C19H20N4O3 — CID 55447637

IUPAC6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCN(Cc4ccccn4)CC3)cc2N1
InChIInChI=1S/C19H20N4O3/c24-18-13-26-17-5-4-14(11-16(17)21-18)19(25)23-9-7-22(8-10-23)12-15-3-1-2-6-20-15/h1-6,11H,7-10,12-13H2,(H,21,24)
InChIKeyXLVXRCHZSJSIIL-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.37
Rot. Bonds3

About 6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one

6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 55447637) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID55447637
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCN(Cc4ccccn4)CC3)cc2N1
InChIInChI=1S/C19H20N4O3/c24-18-13-26-17-5-4-14(11-16(17)21-18)19(25)23-9-7-22(8-10-23)12-15-3-1-2-6-20-15/h1-6,11H,7-10,12-13H2,(H,21,24)
InChIKeyXLVXRCHZSJSIIL-UHFFFAOYSA-N
XLogP1.37
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 55520060
6-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 86903543
6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765
6-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 55442082
6-(4-oxopiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 96669404
7-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 26419995
6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110805801
6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110801782
6-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110806276
methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808781
oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 17365950
6-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 103726952

Frequently Asked Questions

What is the IUPAC name of 6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 55447637) is 6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)N3CCN(Cc4ccccn4)CC3)cc2N1.
What is the InChIKey of 6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is XLVXRCHZSJSIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c24-18-13-26-17-5-4-14(11-16(17)21-18)19(25)23-9-7-22(8-10-23)12-15-3-1-2-6-20-15/h1-6,11H,7-10,12-13H2,(H,21,24).
What are the key properties of 6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 352.39 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 55447637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).