5-fluoro-2-[4-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carbonyl)piperazin-1-yl]benzamide

C22H22FN3O3 — CID 166296242

IUPAC5-fluoro-2-[4-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carbonyl)piperazin-1-yl]benzamide
SMILESNC(=O)c1cc(F)ccc1N1CCN(C(=O)c2ccc3c(c2)C2CCC3O2)CC1
InChIInChI=1S/C22H22FN3O3/c23-14-2-4-18(17(12-14)21(24)27)25-7-9-26(10-8-25)22(28)13-1-3-15-16(11-13)20-6-5-19(15)29-20/h1-4,11-12,19-20H,5-10H2,(H2,24,27)
InChIKeyMIBRWFQFZGTLEM-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.79
Rot. Bonds3

About 5-fluoro-2-[4-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carbonyl)piperazin-1-yl]benzamide

5-fluoro-2-[4-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carbonyl)piperazin-1-yl]benzamide (PubChem CID 166296242) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 5-fluoro-2-[4-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carbonyl)piperazin-1-yl]benzamide.

Molecular Properties

Compound Name5-fluoro-2-[4-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carbonyl)piperazin-1-yl]benzamide
PubChem CID166296242
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name5-fluoro-2-[4-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carbonyl)piperazin-1-yl]benzamide
SMILESNC(=O)c1cc(F)ccc1N1CCN(C(=O)c2ccc3c(c2)C2CCC3O2)CC1
InChIInChI=1S/C22H22FN3O3/c23-14-2-4-18(17(12-14)21(24)27)25-7-9-26(10-8-25)22(28)13-1-3-15-16(11-13)20-6-5-19(15)29-20/h1-4,11-12,19-20H,5-10H2,(H2,24,27)
InChIKeyMIBRWFQFZGTLEM-UHFFFAOYSA-N
XLogP2.79
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-fluoro-2-[4-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carbonyl)piperazin-1-yl]benzamide with MolForge

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Related Compounds

2-(4-aminopiperidin-1-yl)-5-fluorobenzamide
CID 55232289
5-fluoro-2-[4-[4-(trifluoromethyl)pyridine-2-carbonyl]piperazin-1-yl]benzamide
CID 136559252
2-[1-(2-carbamoyl-4-fluorophenyl)piperidin-4-yl]oxyacetic acid
CID 63902966
2-[4-[2-(6-bicyclo[3.2.0]heptanylamino)-2-oxoacetyl]piperazin-1-yl]-5-fluorobenzamide
CID 166256482
(3-aminophenyl)-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 119888924
5-fluoro-2-[4-[(1S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]piperazin-1-yl]benzamide
CID 167938020
4-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide
CID 133469874
2-(azetidine-1-carbonyl)-5-fluorobenzamide
CID 70098132
ethyl 2-[4-(3-fluorobenzoyl)piperazin-1-yl]benzoate
CID 113080739
(2,5-difluorophenyl)-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 78802706
2-[4-(3-cyanobenzoyl)piperazin-1-yl]benzamide
CID 57002427
1,3-benzodioxol-5-yl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 798083

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carbonyl)piperazin-1-yl]benzamide?
The IUPAC name of 5-fluoro-2-[4-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carbonyl)piperazin-1-yl]benzamide (CID 166296242) is 5-fluoro-2-[4-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carbonyl)piperazin-1-yl]benzamide.
What is the SMILES notation for 5-fluoro-2-[4-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carbonyl)piperazin-1-yl]benzamide?
The canonical SMILES for 5-fluoro-2-[4-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carbonyl)piperazin-1-yl]benzamide is NC(=O)c1cc(F)ccc1N1CCN(C(=O)c2ccc3c(c2)C2CCC3O2)CC1.
What is the InChIKey of 5-fluoro-2-[4-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carbonyl)piperazin-1-yl]benzamide?
The InChIKey is MIBRWFQFZGTLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c23-14-2-4-18(17(12-14)21(24)27)25-7-9-26(10-8-25)22(28)13-1-3-15-16(11-13)20-6-5-19(15)29-20/h1-4,11-12,19-20H,5-10H2,(H2,24,27).
What are the key properties of 5-fluoro-2-[4-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carbonyl)piperazin-1-yl]benzamide?
5-fluoro-2-[4-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carbonyl)piperazin-1-yl]benzamide has a molecular weight of 395.43 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carbonyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 166296242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).