3-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one

C22H20ClFN4O6 — CID 55724319

IUPAC3-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
SMILESO=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C22H20ClFN4O6/c23-14-3-5-17(24)16(12-14)21(30)26-10-8-25(9-11-26)20(29)2-1-7-27-18-6-4-15(28(32)33)13-19(18)34-22(27)31/h3-6,12-13H,1-2,7-11H2
InChIKeyUKSRJSGXVLAUDK-UHFFFAOYSA-N
MW490.88 g/mol
LogP3.06
Rot. Bonds6

About 3-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one

3-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one (PubChem CID 55724319) has the molecular formula C22H20ClFN4O6 and a molecular weight of 490.88 g/mol. Its IUPAC name is 3-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
PubChem CID55724319
Molecular FormulaC22H20ClFN4O6
Molecular Weight490.88 g/mol
Exact Mass490.11
IUPAC Name3-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
SMILESO=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C22H20ClFN4O6/c23-14-3-5-17(24)16(12-14)21(30)26-10-8-25(9-11-26)20(29)2-1-7-27-18-6-4-15(28(32)33)13-19(18)34-22(27)31/h3-6,12-13H,1-2,7-11H2
InChIKeyUKSRJSGXVLAUDK-UHFFFAOYSA-N
XLogP3.06
TPSA118.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.88
LogP ≤ 53.06
H-Bond Donors ≤ 50
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'}

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Related Compounds

3-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 39566728
3-[4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 55977386
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18157167
3-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119410474
3-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 120818587
3-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 119378530
4-fluoro-N-[1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]piperidin-4-yl]benzamide
CID 32509991
3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 9204572
3-[4-(4-benzoylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 41309601
(3S,4S)-4-methyl-1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 122112520
6-chloro-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazol-2-one
CID 27670432
N-(4-chloro-2-methylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 26702338

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one (CID 55724319) is 3-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one is O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of 3-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one?
The InChIKey is UKSRJSGXVLAUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O6/c23-14-3-5-17(24)16(12-14)21(30)26-10-8-25(9-11-26)20(29)2-1-7-27-18-6-4-15(28(32)33)13-19(18)34-22(27)31/h3-6,12-13H,1-2,7-11H2.
What are the key properties of 3-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one?
3-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one has a molecular weight of 490.88 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one is sourced from PubChem (CID 55724319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).