4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]benzaldehyde

C21H20N2O4 — CID 86180170

IUPAC4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]benzaldehyde
SMILESO=Cc1ccc(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)cc1
InChIInChI=1S/C21H20N2O4/c24-13-15-5-7-16(8-6-15)20(25)22-11-9-18(10-12-22)23-19-4-2-1-3-17(19)14-27-21(23)26/h1-8,13,18H,9-12,14H2
InChIKeyBEFKYPXPVCTTTR-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.26
Rot. Bonds3

About 4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]benzaldehyde

4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]benzaldehyde (PubChem CID 86180170) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]benzaldehyde.

Molecular Properties

Compound Name4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]benzaldehyde
PubChem CID86180170
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]benzaldehyde
SMILESO=Cc1ccc(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)cc1
InChIInChI=1S/C21H20N2O4/c24-13-15-5-7-16(8-6-15)20(25)22-11-9-18(10-12-22)23-19-4-2-1-3-17(19)14-27-21(23)26/h1-8,13,18H,9-12,14H2
InChIKeyBEFKYPXPVCTTTR-UHFFFAOYSA-N
XLogP3.26
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]benzaldehyde
CID 19030828
1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 70106844
1-[1-[2-nitro-4-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 10205087
1-[1-(4-hydroxy-2-methoxybenzoyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 70065555
1-(1-methylsulfinylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
CID 142998131
1-[1-[2-[2-(2,2,2-trifluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 15840433
1-cyclohexyl-4H-3,1-benzoxazin-2-one;ethane
CID 54165833
1-piperidin-4-yl-4H-3,1-benzoxazin-2-one
CID 10704740
1-[1-[2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]acetyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 15840434
1-[1-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 10209739
1-[1-[4-[1-[3-(diethylamino)propanoyl]piperidin-4-yl]oxy-2-methoxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 70107219
4-hydroxy-1-[1-(4-hydroxybenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 10666579

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]benzaldehyde?
The IUPAC name of 4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]benzaldehyde (CID 86180170) is 4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]benzaldehyde.
What is the SMILES notation for 4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]benzaldehyde?
The canonical SMILES for 4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]benzaldehyde is O=Cc1ccc(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)cc1.
What is the InChIKey of 4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]benzaldehyde?
The InChIKey is BEFKYPXPVCTTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-13-15-5-7-16(8-6-15)20(25)22-11-9-18(10-12-22)23-19-4-2-1-3-17(19)14-27-21(23)26/h1-8,13,18H,9-12,14H2.
What are the key properties of 4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]benzaldehyde?
4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]benzaldehyde has a molecular weight of 364.40 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]benzaldehyde is sourced from PubChem (CID 86180170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).