6-[1-[3-(furan-2-yl)propanoyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one

C21H22N2O5 — CID 46960659

IUPAC6-[1-[3-(furan-2-yl)propanoyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)C3CCN(C(=O)CCc4ccco4)CC3)cc2N1
InChIInChI=1S/C21H22N2O5/c24-19-13-28-18-5-3-15(12-17(18)22-19)21(26)14-7-9-23(10-8-14)20(25)6-4-16-2-1-11-27-16/h1-3,5,11-12,14H,4,6-10,13H2,(H,22,24)
InChIKeyJVRACUIUZGKJJZ-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.66
Rot. Bonds5

About 6-[1-[3-(furan-2-yl)propanoyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one

6-[1-[3-(furan-2-yl)propanoyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 46960659) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 6-[1-[3-(furan-2-yl)propanoyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-[3-(furan-2-yl)propanoyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID46960659
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name6-[1-[3-(furan-2-yl)propanoyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)C3CCN(C(=O)CCc4ccco4)CC3)cc2N1
InChIInChI=1S/C21H22N2O5/c24-19-13-28-18-5-3-15(12-17(18)22-19)21(26)14-7-9-23(10-8-14)20(25)6-4-16-2-1-11-27-16/h1-3,5,11-12,14H,4,6-10,13H2,(H,22,24)
InChIKeyJVRACUIUZGKJJZ-UHFFFAOYSA-N
XLogP2.66
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[1-[3-(furan-2-yl)propanoyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[1-[3-(6-methyl-2-pyridinyl)propanoyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 46960684
1-[2-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]acetyl]piperidine-4-carboxamide
CID 95800732
6-[1-[(2R)-oxolane-2-carbonyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 51589221
N-[1-oxo-1-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]propan-2-yl]furan-2-carboxamide
CID 46953253
6-(piperidine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43120478
6-[1-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 51598794
6-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 46960676
6-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 55132753
1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione
CID 110344918
6-[1-(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 86886257
N-(1,3-benzodioxol-5-ylmethyl)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidine-1-carboxamide
CID 51134933
6-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 133389563

Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-(furan-2-yl)propanoyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-[3-(furan-2-yl)propanoyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one (CID 46960659) is 6-[1-[3-(furan-2-yl)propanoyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-[3-(furan-2-yl)propanoyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-[3-(furan-2-yl)propanoyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)C3CCN(C(=O)CCc4ccco4)CC3)cc2N1.
What is the InChIKey of 6-[1-[3-(furan-2-yl)propanoyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is JVRACUIUZGKJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c24-19-13-28-18-5-3-15(12-17(18)22-19)21(26)14-7-9-23(10-8-14)20(25)6-4-16-2-1-11-27-16/h1-3,5,11-12,14H,4,6-10,13H2,(H,22,24).
What are the key properties of 6-[1-[3-(furan-2-yl)propanoyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one?
6-[1-[3-(furan-2-yl)propanoyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 382.42 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-(furan-2-yl)propanoyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 46960659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).