3-(hydroxyamino)-N-(1-hydroxypropan-2-yl)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide

C23H28N4O5 — CID 142069796

IUPAC3-(hydroxyamino)-N-(1-hydroxypropan-2-yl)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
SMILESCC(CO)NC(=O)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(NO)c1
InChIInChI=1S/C23H28N4O5/c1-15(13-28)24-22(29)16-6-7-21(19(12-16)25-31)26-10-8-18(9-11-26)27-20-5-3-2-4-17(20)14-32-23(27)30/h2-7,12,15,18,25,28,31H,8-11,13-14H2,1H3,(H,24,29)
InChIKeyIINYIHTUFFHYBK-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.72
Rot. Bonds6

About 3-(hydroxyamino)-N-(1-hydroxypropan-2-yl)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide

3-(hydroxyamino)-N-(1-hydroxypropan-2-yl)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide (PubChem CID 142069796) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-(hydroxyamino)-N-(1-hydroxypropan-2-yl)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide.

Molecular Properties

Compound Name3-(hydroxyamino)-N-(1-hydroxypropan-2-yl)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
PubChem CID142069796
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name3-(hydroxyamino)-N-(1-hydroxypropan-2-yl)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
SMILESCC(CO)NC(=O)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(NO)c1
InChIInChI=1S/C23H28N4O5/c1-15(13-28)24-22(29)16-6-7-21(19(12-16)25-31)26-10-8-18(9-11-26)27-20-5-3-2-4-17(20)14-32-23(27)30/h2-7,12,15,18,25,28,31H,8-11,13-14H2,1H3,(H,24,29)
InChIKeyIINYIHTUFFHYBK-UHFFFAOYSA-N
XLogP2.72
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxyamino)-N-(1-hydroxypropan-2-yl)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide?
The IUPAC name of 3-(hydroxyamino)-N-(1-hydroxypropan-2-yl)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide (CID 142069796) is 3-(hydroxyamino)-N-(1-hydroxypropan-2-yl)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide.
What is the SMILES notation for 3-(hydroxyamino)-N-(1-hydroxypropan-2-yl)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide?
The canonical SMILES for 3-(hydroxyamino)-N-(1-hydroxypropan-2-yl)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide is CC(CO)NC(=O)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(NO)c1.
What is the InChIKey of 3-(hydroxyamino)-N-(1-hydroxypropan-2-yl)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide?
The InChIKey is IINYIHTUFFHYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-15(13-28)24-22(29)16-6-7-21(19(12-16)25-31)26-10-8-18(9-11-26)27-20-5-3-2-4-17(20)14-32-23(27)30/h2-7,12,15,18,25,28,31H,8-11,13-14H2,1H3,(H,24,29).
What are the key properties of 3-(hydroxyamino)-N-(1-hydroxypropan-2-yl)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide?
3-(hydroxyamino)-N-(1-hydroxypropan-2-yl)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide has a molecular weight of 440.50 g/mol, XLogP of 2.72, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxyamino)-N-(1-hydroxypropan-2-yl)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide is sourced from PubChem (CID 142069796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).