4-fluoro-N-[1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]piperidin-4-yl]benzamide

C23H23FN4O6 — CID 32509991

IUPAC4-fluoro-N-[1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(C(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H23FN4O6/c24-16-5-3-15(4-6-16)22(30)25-17-9-12-26(13-10-17)21(29)2-1-11-27-19-8-7-18(28(32)33)14-20(19)34-23(27)31/h3-8,14,17H,1-2,9-13H2,(H,25,30)
InChIKeyJBMGXWVYUUOCOJ-UHFFFAOYSA-N
MW470.46 g/mol
LogP2.84
Rot. Bonds7

About 4-fluoro-N-[1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]piperidin-4-yl]benzamide

4-fluoro-N-[1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]piperidin-4-yl]benzamide (PubChem CID 32509991) has the molecular formula C23H23FN4O6 and a molecular weight of 470.46 g/mol. Its IUPAC name is 4-fluoro-N-[1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]piperidin-4-yl]benzamide
PubChem CID32509991
Molecular FormulaC23H23FN4O6
Molecular Weight470.46 g/mol
Exact Mass470.16
IUPAC Name4-fluoro-N-[1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(C(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H23FN4O6/c24-16-5-3-15(4-6-16)22(30)25-17-9-12-26(13-10-17)21(29)2-1-11-27-19-8-7-18(28(32)33)14-20(19)34-23(27)31/h3-8,14,17H,1-2,9-13H2,(H,25,30)
InChIKeyJBMGXWVYUUOCOJ-UHFFFAOYSA-N
XLogP2.84
TPSA127.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-fluoro-N-[1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]piperidin-4-yl]benzamide with MolForge

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Related Compounds

3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119410474
3-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 41309601
3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 9204572
3-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 39566728
3-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 120818587
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18157167
3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119378530
3-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 55724319
N-(4-aminocyclohexyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119475770
N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide
CID 102604014
2-methyl-N-[1-[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-4-yl]benzamide
CID 55688847
3-[4-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 46669649

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-fluoro-N-[1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]piperidin-4-yl]benzamide (CID 32509991) is 4-fluoro-N-[1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]piperidin-4-yl]benzamide is O=C(NC1CCN(C(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]piperidin-4-yl]benzamide?
The InChIKey is JBMGXWVYUUOCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O6/c24-16-5-3-15(4-6-16)22(30)25-17-9-12-26(13-10-17)21(29)2-1-11-27-19-8-7-18(28(32)33)14-20(19)34-23(27)31/h3-8,14,17H,1-2,9-13H2,(H,25,30).
What are the key properties of 4-fluoro-N-[1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]piperidin-4-yl]benzamide?
4-fluoro-N-[1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]piperidin-4-yl]benzamide has a molecular weight of 470.46 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 32509991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).